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Showing structure for CHEM027885: 6alpha-Hydroxymaackiain
44257487 -OEChem-09042105363D 34 38 0 1 0 0 0 0 0999 V2000 -0.0036 -0.1600 -1.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 -0.8501 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -3.0397 -0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 0.3574 1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1518 1.8793 -0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 1.9857 0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -1.7970 -0.1205 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8573 -1.0749 -1.1855 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1515 -0.8674 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -2.0344 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 -0.2992 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 0.0218 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 -0.2211 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -0.8230 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0703 0.9826 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 0.1445 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 0.3833 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 1.0177 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 0.5578 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 1.1442 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 1.2355 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8779 1.4571 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -1.7967 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 -2.4276 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -2.8027 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 -1.5109 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -3.6087 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 1.6651 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 0.3332 -2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.6248 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 1.6697 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8868 1.1547 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 2.3067 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 1.9363 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 21 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44257487 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 0.28 11 -0.14 12 0.08 13 0.08 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.56 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 34 0.45 4 -0.36 5 -0.36 6 -0.53 7 0.42 8 0.42 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 12 rings 5 4 5 16 18 22 rings 6 11 13 17 19 20 21 rings 6 2 7 8 10 11 13 rings 6 9 12 14 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 02A350CF00000001 > <PUBCHEM_MMFF94_ENERGY> 71.6136 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.46 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18269854093319352398 10465860 71 11959731564145017455 10498660 4 17561073692509172337 10863032 1 18131638888981011502 10948715 1 18342176674012804242 11132069 177 17967535674960521767 11796584 16 8935003642214415553 12035759 4 13901366805630026958 12251169 10 17022902350020671164 12363563 72 8358257059594310881 12403259 118 17603300466480483813 12507560 40 17603860049062947908 12633257 1 15791733018244757440 12670546 177 14189577433543444552 12788726 201 17393061929100376946 12892183 10 17313380102148972713 13544653 18 12324240581075067862 13583140 156 16515671269392145885 13955234 65 18124608483269562427 14178342 30 17313116237128922227 14223421 5 17241605018380290301 14341114 328 16877671179065127464 14848178 5 12036028931450967193 14955137 171 17095519570651819460 15209294 21 18187921828745224336 15210252 30 17346883329728556696 15534591 1 18200868577819629350 16945 1 18115311223118657974 17921350 177 16185286433591645545 1813 80 16840519562026947062 18186145 218 17846786195390680646 193927 3 8142087589027244168 19862831 5 13686299079888652492 20626108 58 11458721533544778161 20645477 70 10087336929627590009 20775530 9 8068377463531451816 20871999 31 12535355596694860816 21475661 188 18413387652635103553 21731228 192 18040148535213485874 21756936 100 18341885351124424880 22079108 93 18201726184441982659 231179 274 18201720643565055240 23227448 37 18126846225233054248 23559900 14 17533508828816452199 25 1 17561087998928865686 2838139 119 17489585671427909624 3286 77 13623525766758069444 3729539 64 17981636796029750246 3797600 57 17749116594759961040 427121 178 18261685791335066218 4280585 95 11884352294621642340 463206 1 9439396913465682901 474 4 17989767808464016745 49207404 50 17749114357034111497 495365 180 18120930612689759247 5104073 3 17678751038234190265 633830 44 17775012232608780717 6442390 28 18342748441793014911 76465 3 11097850800453823584 7808743 9 18265618860893281044 7970288 3 8358257059563702144 90316 7 16370728093626991741 > <PUBCHEM_SHAPE_MULTIPOLES> 417.53 8.57 2.08 1.62 0.87 0.9 -0.09 -7.28 3.03 0.01 0.04 -0.46 -0.01 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 965.946 > <PUBCHEM_SHAPE_VOLUME> 212.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027885: 6alpha-Hydroxymaackiain
