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Showing structure for CHEM018273: Epitiostanol
443935 -OEChem-10091913193D 51 55 0 1 0 0 0 0 0999 V2000 -4.9355 -0.6197 1.4242 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -1.1886 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -0.3367 -0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2293 -0.4094 0.2373 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6210 0.8264 -0.1954 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0234 0.6947 0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3286 1.0242 0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7514 -0.5843 -0.0477 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5491 -1.4889 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 -1.7517 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 2.1313 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 -1.3336 0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4834 2.2366 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 0.0080 -0.1491 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9479 -1.7912 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 1.2152 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 1.7975 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 -0.3711 0.6626 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7401 -0.4868 -1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 1.1264 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -0.6982 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 -0.3576 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 0.8529 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 0.6482 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 1.0177 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 -1.5822 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 -2.4463 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 -1.9617 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -2.5780 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 2.9932 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 2.1987 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 -2.2067 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 3.1542 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 2.3455 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5196 0.0484 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -1.8046 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 -2.7293 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2322 2.0695 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 1.4834 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 2.6667 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 2.1444 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 -0.5738 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 0.2829 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 -1.4591 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 -0.4260 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 1.2956 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 1.5479 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5758 0.1136 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -1.6383 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 -0.6849 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 -2.1142 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 51 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443935 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.28 12 -0.05 14 -0.05 16 0.09 18 0.28 2 -0.68 32 0.1 35 0.1 51 0.4 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 2 donor 5 6 8 17 18 20 rings 6 3 4 5 7 11 13 rings 6 4 5 6 8 10 15 rings 7 1 3 7 9 12 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 0006C61F00000001 > <PUBCHEM_MMFF94_ENERGY> 80.3377 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.526 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18410854330799819243 10618630 7 18408885148302930045 10967382 1 18410572915709901728 11132069 177 18411136952648699569 11552529 35 16987995137052512967 11578080 2 16663446559799334454 12011746 2 18408597055482924663 12236239 1 17775283885306619131 12403259 226 18336539422563976632 12403259 415 18334287674178986404 12403814 3 18131626794716680645 12596599 1 17987536925167566547 12633257 1 16917344857198409336 128620 24 17822010917082978619 13140716 1 18194404617853386995 13214271 11 18411695487518204559 13221675 6 18341892974311365783 13224815 77 18411418410097452849 13544653 18 18187932811108436507 13675066 3 18343297089188303256 13862211 1 18410005546325193435 14115302 16 17821737151788998046 14178342 30 18195238915467062400 14223421 5 18265614290746819623 14252887 29 18059863848109195958 14341114 176 18408326588069660570 14787075 74 18339080522351925041 14790565 3 17688878948231858364 15196674 1 18410291419269073032 15209289 33 18333732416074116459 15309172 13 17346598569349237903 15375358 24 18410290324258101883 15536298 74 18343021098990285552 15788980 27 18260546723084841691 15848702 151 17846509110081777087 16945 1 18195531397938381101 17349148 13 17385726889319809226 17492 89 18263922142315639354 1813 80 17240488022104221877 18186145 218 18113607989523221614 18785283 64 17899146185047355333 19141452 34 17988926703897052143 19591789 44 18338795723049571099 200 152 18273207617127861481 20028762 73 18127977614683880879 20261772 1 18201716279672521630 20510252 161 18272370828375749849 20645477 70 18201435861321121614 21267235 1 18410018727569132443 21421861 104 17970342624777187450 221490 88 18337956684308946306 22182313 1 17986674770859850462 22854114 59 18410294730915549267 23184049 59 18130793377740203421 23402539 116 18341602741833301518 23557571 272 18343306929280151220 23559900 14 18267861684072070426 26918003 58 18113052740456815563 2748010 2 18411973672080792813 2871803 45 18335134280482681410 296302 2 18060136578310971772 3286 77 18186799171496381774 335352 9 18338232661390044653 34934 24 18411693279926080735 350125 39 18410011035931694664 4214541 1 18409165480892296953 5104073 3 18410289181686246608 542803 24 14908181953874045467 59755656 215 18335704884564527910 7097593 13 17393592593721149203 7495541 125 16588596425559914961 9709674 26 18341050709591742639 > <PUBCHEM_SHAPE_MULTIPOLES> 430.15 9.71 2.1 1.09 0.15 0.56 0.31 -1.44 -2.03 -0.23 -0.1 0.33 -0.22 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 915.078 > <PUBCHEM_SHAPE_VOLUME> 243.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018273: Epitiostanol
