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Showing structure for CHEM045015: 4-hydroxyphenyl 4-(allyloxy)benzoate
15346429 -OEChem-10101916063D 34 35 0 0 0 0 0 0 0999 V2000 1.5755 0.4030 0.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 0.2405 0.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 -1.1601 -1.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0016 -0.0287 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 -0.2321 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 0.0859 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 -1.2945 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 0.9895 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 -1.1355 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 1.1483 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 0.2934 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 -0.3987 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 1.1377 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -0.6545 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 1.0284 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 -0.7637 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6619 0.0778 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5738 -0.5324 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8736 0.1976 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4393 0.5979 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -2.2555 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 1.8391 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5031 -1.9962 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 2.1028 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 1.8779 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 -1.3086 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 1.6869 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6017 -1.5084 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1967 -0.7076 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7361 -1.4971 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3848 0.4080 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3559 -0.7360 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3880 1.1234 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9727 0.4123 -2.1764 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 18 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15346429 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 68 47 33 55 6 59 44 49 43 5 51 4 75 27 11 48 21 67 29 18 17 28 3 60 50 66 38 45 61 10 69 12 20 22 31 15 54 35 34 19 37 13 65 58 72 36 73 9 16 42 40 2 62 46 7 63 53 23 70 52 32 41 39 26 30 56 14 57 71 74 25 24 8 64 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.23 10 -0.15 11 0.08 12 0.63 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.42 19 -0.29 2 -0.36 20 -0.3 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 31 0.15 32 0.45 33 0.15 34 0.15 4 -0.53 5 0.09 6 0.08 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 donor 6 11 13 14 15 16 17 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00EA2AFD00000001 > <PUBCHEM_MMFF94_ENERGY> 66.7913 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18186803591397576424 11315181 36 18342182193319969729 11963148 33 18060411439297601911 12011746 2 18131632292301212633 12091667 2 17385725807916400459 12107183 9 17612868202212041920 12236239 1 18186522132783193787 12516196 113 14490192721454860022 12916748 109 10375877389274539496 13073987 5 9439138536663925158 13533116 47 17822003177726245122 13862211 1 18060698403547256155 13914758 101 17677045751048468845 14123256 10 17704353269412583957 1420 363 16200434684823865727 14251752 14 18261104163217734021 14251764 18 18202847639184358970 14251764 46 18202565076873956106 14933364 13 17240199928725397565 15048467 5 16588020213195895957 15183329 4 18187361013554384697 15716309 27 11743836976570944989 17834076 25 18272652350739076943 19141452 34 14345801573604324195 19489759 90 17060625495001441699 21033648 29 16733255858954254244 21065198 48 18261674762217642616 21267235 1 18412834589927661730 21304253 13 13984664754811221487 220451 1 13912320200832935321 22224240 67 17203602696831991726 23035841 295 11815893466612243949 23402539 116 18343578573287770071 23536379 177 17240761779325329585 23559900 14 17916295212218669105 23569943 247 15481015331634687214 29717793 49 18411704287990551252 300161 21 18333729152146631394 3004659 81 18408322198734617784 335352 9 18272370896894467613 34797466 226 12468643803213160722 3545911 37 18060703883456287254 4073 2 16515694389332767936 4325135 7 18131069325363218181 54446538 1 18409452488124650896 59755656 215 17489875920785117470 59755656 520 18040428919738449795 8209 1 18410856563934769865 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 18.25 1.17 0.97 10.01 0.01 0.06 2.44 2.8 -0.18 0.08 0.15 0.03 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 828.746 > <PUBCHEM_SHAPE_VOLUME> 213.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045015: 4-hydroxyphenyl 4-(allyloxy)benzoate
