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Showing structure for CHEM042887: thionalide
66733 -OEChem-10101914483D 26 27 0 0 0 0 0 0 0999 V2000 -5.0555 -1.0851 -1.1482 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 1.4840 0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -0.5228 0.3131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 -0.6444 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 0.7267 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.1081 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -1.0454 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 1.6565 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 1.2403 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 -1.5740 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2893 1.1279 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 -1.1577 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 0.1908 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2022 0.2639 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 -0.5526 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -2.0987 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 2.7154 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 2.0242 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 -2.6332 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 2.1767 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -1.5247 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 -1.8869 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 0.5142 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2774 -1.4252 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 0.0659 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 -1.8393 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 26 1 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66733 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 3 7 1 4 6 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.41 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.57 15 0.29 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.37 22 0.15 23 0.15 26 0.18 3 -0.55 6 0.12 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 donor 6 4 5 10 11 12 13 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 000104AD00000002 > <PUBCHEM_MMFF94_ENERGY> 44.7768 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.324 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 20 18334576862811114740 11806522 49 18410855486156454423 12032990 46 18336834104211213936 12236239 1 18060421335275660303 13167823 11 18273214209818576847 13581323 91 16988843882318265511 13690532 89 18410856559650358587 13760787 5 18333740125635189197 13862211 1 18409444765762929162 14251717 144 18409166623211081894 14252887 29 18059304184022189814 14576447 43 18270954756357417471 15196674 1 18409450254261336176 15536298 74 18413392029601656928 15848700 24 18408038503101384100 16945 1 18408608067710570992 17357779 13 17676753341153517269 17834072 33 18342737442254461317 18186145 218 17458065941212574811 200 152 18343297089942462863 20645477 70 18408323272075833254 21267235 1 18410584976105013682 21501925 9 18409726257613021346 221490 88 18118972627025196883 22646028 1 18202281420565627015 23402539 116 18272647944382316669 23402655 69 18410006607788543285 23463225 33 18335987480437271884 23557571 272 15051469180046185753 23559900 14 18336264660114455440 2871803 45 18187079542307957003 29717793 49 18131350795802128189 33824 294 18334857216986406402 4214541 1 18410576145979229305 4990 188 18131361786602346022 5104073 3 18410577253674493825 602551 16 15553874619988702583 69090 78 18411981385968734795 7495541 125 16702014335430537179 77779 3 18410296891305191553 9709674 26 18337963306716370282 > <PUBCHEM_SHAPE_MULTIPOLES> 301.69 9.65 1.63 0.76 7.39 0.17 0.11 -2.58 1.48 -0.48 0.06 0.57 -0.1 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 638.273 > <PUBCHEM_SHAPE_VOLUME> 169.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042887: thionalide
