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Showing structure for CHEM044787: 3-(3-tert-butyl-4-hydroxyphenyl)propionic acid
5463779 -OEChem-10101915583D 34 34 0 0 0 0 0 0 0999 V2000 3.2982 1.5880 0.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 -0.6405 1.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7333 -0.4860 -0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -1.1638 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -0.0425 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 -2.5246 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 -1.1917 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 -1.0072 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 -0.3992 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 0.6064 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 1.2544 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 0.2604 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 1.9360 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 2.2599 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 -0.0354 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3231 -0.4142 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -3.3295 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -2.7813 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -2.5901 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 -1.2272 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -2.0844 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 -0.3351 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -1.8735 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 -0.9232 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 -0.1235 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 -1.4064 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 1.0785 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -0.6022 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 2.7283 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 3.2999 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 -0.8651 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 0.8490 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 2.5514 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0241 -0.8729 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 33 1 0 0 0 0 2 16 1 0 0 0 0 2 34 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 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 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5463779 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 25 14 17 26 22 19 13 24 3 10 5 8 27 4 6 9 12 18 21 15 16 7 23 11 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.53 10 -0.14 11 0.08 12 0.14 13 -0.15 14 -0.15 15 0.06 16 0.66 2 -0.65 26 0.15 29 0.15 3 -0.57 30 0.15 33 0.45 34 0.5 4 0.14 5 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 16 anion 4 4 6 7 8 hydrophobe 6 5 9 10 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 00535EE300000001 > <PUBCHEM_MMFF94_ENERGY> 50.1687 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 10980938 120 18341048609363297285 11471102 20 18411133666656060781 11543360 7 15936418831369770119 11796584 16 16878495731403159947 12032990 46 18410857616243994580 12251169 10 18131067130170725511 12346645 6 18341893034514936388 12553582 1 18412259506412528759 12616999 72 17968105252038074444 12644460 14 18411420652286886808 12824470 246 17242720984202091362 13140716 1 18268700770521500914 13296908 3 18261103059136871357 13464513 79 18343585135945161238 14251717 144 18412539929348871095 14252887 29 18201436943958919302 15375462 189 18409164385512190574 15422964 175 18195521502534379758 15501101 241 18408322202670960501 15848700 24 18411978035746219742 16945 1 18270104709520452916 18222031 100 18273208673373571919 20281475 54 18264211296656048676 20559304 39 18202003226585351352 20645477 70 18337379505202759151 20871998 22 18270401568732563654 21501925 9 18411972542488361784 2255824 54 18339082699842360916 23559900 14 17458060452249762034 23598291 2 17988916816707861087 2748010 2 18267565941340882620 33824 294 18337388339554730914 42630746 31 18342453789935261156 4990 188 12829493610183738339 5104073 3 18410570643804558961 7364860 26 18271806865031520908 81539 233 18188771794083279292 83771 10 18409452448968363149 94968 8 18334862697084912622 > <PUBCHEM_SHAPE_MULTIPOLES> 311.66 8.43 2.15 1.01 10.86 0.43 -0.14 -3.84 -1.04 -1.9 -0.04 -0.01 -0.27 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 642.59 > <PUBCHEM_SHAPE_VOLUME> 180 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044787: 3-(3-tert-butyl-4-hydroxyphenyl)propionic acid
