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Showing structure for FDB016837 (4-Methylphenyl 3-methylbutanoate)
62092 -OEChem-09042108373D 30 30 0 0 0 0 0 0 0999 V2000 0.4261 0.5781 -0.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 0.0212 1.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -0.1267 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7135 0.6888 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.6294 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 0.2974 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 0.3695 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 0.3108 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 -0.2151 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 1.3330 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 -0.9641 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 1.0666 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 -1.2306 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 -0.4996 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 0.0694 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8762 1.7619 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 0.4896 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -2.1957 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 -1.8779 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 -1.9834 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9760 -0.2544 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2944 0.1112 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3526 1.3651 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.3308 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 -1.7540 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6047 1.8667 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1073 -2.2330 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0506 -1.5405 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2486 0.1307 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 -0.3135 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62092 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 5 25 7 14 12 11 6 31 4 29 9 22 30 27 13 8 10 24 28 16 3 2 15 19 17 18 20 26 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.14 2 -0.57 24 0.15 25 0.15 26 0.15 27 0.15 4 0.06 7 0.66 8 0.08 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 3 3 5 6 hydrophobe 6 8 9 10 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> 1 > <PUBCHEM_CONFORMER_ID> 0000F28C00000001 > <PUBCHEM_MMFF94_ENERGY> 32.7818 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 17632291259731635480 11062470 55 10447928373336829576 11401426 45 11527947846090604370 12119455 92 16486973982027449589 12236239 1 18186240636389753477 12251169 10 18272089417617495269 124424 183 17275382109937744793 13581323 91 18412825780686090925 14123238 8 18410012143716349580 14252887 29 18260269629491672770 14911166 2 10809341174709024747 15653759 3 18060694004968118704 17804303 29 18130788992441470077 17834072 33 18261114118419046404 17834074 16 18411983537800149590 17834076 25 14117800219597518768 1813 80 17458354004779985342 187816 3 11097851904608350893 190213 19 18113616780989025564 19422 9 18333454222526110316 200 152 15936405654478651557 20279233 1 16486981712462128348 20281475 54 18412535531481792606 20344682 1 13695864835609229619 20645464 45 17275389815525805397 20645477 56 10879996865319405737 20645477 70 18336264536162160486 22485316 2 18409163303401601310 2297311 6 18130802148116565860 23175994 123 16415485964586935416 23402539 116 17775279465938324085 23559900 14 18340480187658626672 42 15 18411983550484260094 5104073 3 18339077082272889344 77779 3 18411700972133464532 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 9.75 1.3 0.86 4.33 0.22 -0.05 1.45 -1.3 -0.12 0.05 -0.03 0.01 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 560.48 > <PUBCHEM_SHAPE_VOLUME> 161.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016837 (4-Methylphenyl 3-methylbutanoate)
