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Showing structure for CHEM027845: 4'-O-Methylglabridin
5319664 -OEChem-09042105353D 47 50 0 1 0 0 0 0 0999 V2000 -0.7029 1.2628 0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9466 -0.8905 -0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 1.4128 -2.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 -0.0676 0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 0.2856 -0.3193 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7157 -1.0982 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -0.9935 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 1.0299 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 0.1600 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 0.2394 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 0.1988 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6786 0.2826 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 -0.8557 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5664 -2.0810 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5082 1.4264 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 -2.0125 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 1.4411 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 0.7679 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -0.4591 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6137 -0.1684 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5078 0.7238 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0952 0.6786 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 -0.5484 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 0.0204 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4680 -0.7551 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 0.8324 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 -1.7735 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 -1.5532 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 0.4974 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 2.0125 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 -2.9877 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 2.2820 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 -2.8658 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 2.3296 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.9052 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0396 -0.5295 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2699 0.6409 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2413 -1.0069 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1579 1.5740 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 1.0086 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1345 -0.0986 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 1.1189 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1419 -1.0722 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 1.7402 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5618 -0.7295 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1725 -1.8098 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1730 -0.2473 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 44 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5319664 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 10 5 12 13 6 9 4 7 8 1 3 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 0.03 11 -0.14 12 0.42 13 0.08 14 -0.15 15 -0.18 16 -0.15 17 -0.29 18 0.08 19 -0.15 2 -0.36 22 -0.15 23 -0.15 24 0.08 25 0.28 3 -0.53 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.36 42 0.15 43 0.15 44 0.45 5 0.14 6 0.14 7 -0.14 8 0.28 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 3 12 20 21 hydrophobe 6 1 5 6 7 8 9 rings 6 11 18 19 22 23 24 rings 6 2 10 12 13 15 17 rings 6 7 9 10 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00512BF000000002 > <PUBCHEM_MMFF94_ENERGY> 91.789 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.729 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18342175596392575952 10411042 1 17841141475458689991 11089746 13 17846210077009468475 11315181 36 18413108381192270113 11646440 116 17561092418719096473 12166972 35 17967817158723125644 12236239 1 18260267477570593654 12390115 104 17559413379012860681 12516196 113 15410895158441072568 12596602 18 17313391149395591457 12616971 3 17967812786324488398 12838862 33 18201989994593076249 13533116 47 17346041056977894430 13590594 115 17675923192294471724 14251752 14 18333728005100433877 14251764 18 18333449859192681038 14386348 63 16988851587658406196 15021287 119 17821730532906934636 15131766 46 16953395764767413444 15142383 8 17749098964061343724 15183329 4 18413394228197657861 15461852 350 17417805188262571206 1577012 14 18261395598096848062 18335252 98 13901902345650759429 19489759 90 17846779607237811705 20511986 3 18335973259779546988 21033648 29 16773217579417687986 21133410 90 18337938048573665333 21150785 3 12967123921655030802 21267235 1 18201441437180467719 21365058 113 14634875228273434798 22122407 14 17386019351319580117 22224240 67 15195276539589836590 23402539 116 18060695108779878159 23536379 177 17458344139261198257 23559900 14 17774716575386587921 23569917 315 18411423907994501351 2838139 119 18412821383336224005 3004659 81 18411146844417545948 335352 9 18273212019569787757 3383291 50 17917992828287012583 345986 75 17604691293419593424 3545911 37 17988647380239715246 4073 2 18335702801932436770 4403749 210 15337688661659221694 5104073 3 18200032996221703763 5385378 56 17988375758488291463 559249 180 18410570703891882775 59755656 215 18131358466867407294 7226269 152 17846498123539421617 > <PUBCHEM_SHAPE_MULTIPOLES> 491.01 18.27 1.55 1.28 8.26 0.46 0.23 -1.45 -3.94 -1.49 0.2 1.13 -0.23 -1.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1080.439 > <PUBCHEM_SHAPE_VOLUME> 265.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027845: 4'-O-Methylglabridin
