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Showing structure for HMDB0040426 (Isopropyl phenylacetate)
62553 -OEChem-10041607253D 27 27 0 0 0 0 0 0 0999 V2000 2.3471 -0.6332 -0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -0.1227 1.3376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 0.0494 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 -0.5131 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -0.2128 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -0.3443 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 1.5494 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 -0.3926 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1306 -1.2369 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8059 1.0920 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 -0.9562 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 1.3725 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9202 0.3485 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 -0.2716 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 -1.5315 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 0.1715 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5888 0.1419 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 -1.4293 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 -0.0763 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 2.1021 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 1.8606 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.8681 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 -2.2573 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 1.8992 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 -1.7535 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 2.3885 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9332 0.5671 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 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 13 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62553 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 47 24 5 41 51 53 16 52 50 21 40 11 23 18 12 43 39 48 38 7 13 3 27 36 32 4 9 44 2 42 45 8 25 31 10 28 29 26 46 19 17 49 30 20 22 37 33 35 34 15 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.28 4 0.2 5 -0.14 8 0.66 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 3 3 6 7 hydrophobe 6 5 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 0000F45900000001 > <PUBCHEM_MMFF94_ENERGY> 26.738 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18412540998595339149 11031198 65 16988847159256999749 11062470 55 11095883769962078046 11132069 177 18186515531481841421 12251169 10 18260833700225797597 124424 183 17561362872350938330 12932764 1 17604134965803952086 13214271 11 18412543211046484541 13675066 3 17918269866329728506 13897977 58 18333739043171685461 14943859 89 17275382114248627334 15219456 202 18200881668906340991 17834072 14 8286209348371206520 18186145 218 18259696809682254180 20528008 55 18335696157147952949 20645464 45 18273219681712238135 20645477 56 18261958436523849485 20645477 70 17203052868177870206 20711985 327 16732707159501562343 22485316 2 8214144044924952492 23402539 116 18408315596905634295 74978 22 15338823322286257422 77779 3 18410013243164686878 > <PUBCHEM_SHAPE_MULTIPOLES> 255.8 8.34 1.32 0.88 4.95 0.35 0.05 0.68 0.5 -0.45 -0.02 0.04 -0.03 0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 518.203 > <PUBCHEM_SHAPE_VOLUME> 149.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for HMDB0040426 (Isopropyl phenylacetate)