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Showing structure for CHEM044874: 2-[[2-(acetyloxy)-3-(1,1-dimethylethyl)-5-methylphenyl]methyl]-6-(1,1-dimethylethyl)-4-methylphenol
18539736 -OEChem-10101916003D 62 63 0 0 0 0 0 0 0999 V2000 1.1858 1.3376 0.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -1.8597 -0.6797 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 2.2591 -1.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 0.1333 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9186 -1.3336 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -0.5364 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 -0.2390 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -0.5473 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 0.1207 -2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 0.4455 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 0.0939 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 -0.5608 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -0.7678 2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 1.4983 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 0.4430 2.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 -0.6956 1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 -2.0618 1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 -2.4089 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -1.8079 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 1.0892 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -2.4491 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -1.8187 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 1.7737 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 2.0956 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 -3.8078 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 3.5152 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 2.3846 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 3.7048 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 -0.5039 -2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 1.0235 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 -0.2784 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -1.7202 2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2335 -0.9567 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 1.7169 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 2.3527 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 1.4735 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -0.4662 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 1.1934 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 0.8204 3.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8167 -0.2070 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 0.0109 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6431 -1.4704 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 -1.3470 2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 -2.6753 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -2.7367 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 -2.9952 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 -1.9462 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 -3.1188 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 -2.3533 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 1.4099 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -2.3189 -2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 2.5589 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 -4.3124 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 -4.4425 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -3.7348 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1351 3.7054 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 3.7428 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 4.2093 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -2.0061 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 3.6292 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 4.4470 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 4.0229 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 59 1 0 0 0 0 3 27 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 19 2 0 0 0 0 7 12 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18539736 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 32 49 52 38 20 22 53 16 4 27 31 10 23 39 29 43 50 40 19 8 48 12 41 7 28 21 17 24 36 30 25 37 14 26 9 3 2 45 5 11 47 1 15 44 51 34 13 18 33 42 46 35 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.23 10 -0.14 11 0.08 12 0.08 19 -0.15 2 -0.53 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.14 25 0.14 26 0.14 27 0.66 28 0.06 3 -0.57 4 0.14 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 59 0.45 6 -0.14 7 -0.14 8 -0.14 9 0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 donor 1 3 acceptor 4 4 13 14 15 hydrophobe 4 5 16 17 18 hydrophobe 6 6 8 11 19 21 22 rings 6 7 10 12 20 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 3 > <PUBCHEM_CONFORMER_ID> 011AE4D800000006 > <PUBCHEM_MMFF94_ENERGY> 114.5263 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18189909792796508279 11640471 11 15482374387856337503 12156800 1 12621844169347394931 12422481 6 18055886868061556962 12553582 1 18266182914615815765 12633257 1 18334013861334345673 12788726 201 18114196258646709889 13140716 1 17905039605783944574 13583140 156 17774708814675959115 13965767 371 16917075438252966369 14022347 108 17901668163888698348 14178342 30 18042400240527289011 14223421 5 18337117860000474197 14289901 80 18342747350986943927 14955137 171 18411417345779571896 15163728 17 14403773436001412024 15295992 7 17772188613887299089 17974551 9 17342655565711853784 18981168 100 15123236609982283557 20600515 1 17970902259443338148 20775530 9 16083589454784904794 21033648 29 17844790543073539840 21421861 104 18188787148670321297 21731516 1 16298672698242936647 21756936 100 15195278793772868970 23559900 14 18337682914440177111 25222932 49 17173502651347123427 3797600 57 18117563053012977224 392239 28 17752482332838353600 469060 322 17770755086953161983 6823239 73 18337967692236292566 7097593 13 18115013122080561584 9709674 26 18411135793192217773 > <PUBCHEM_SHAPE_MULTIPOLES> 558.62 8.8 3.98 2.15 4.61 1.06 -0.89 -2.49 -4.87 -0.29 1.23 -1.27 -0.62 2.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1182.12 > <PUBCHEM_SHAPE_VOLUME> 315.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044874: 2-[[2-(acetyloxy)-3-(1,1-dimethylethyl)-5-methylphenyl]methyl]-6-(1,1-dimethylethyl)-4-methylphenol
