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Showing structure for CHEM018739: Vanitiolide
72146 -OEChem-10091913383D 32 33 0 0 0 0 0 0 0999 V2000 -1.2810 2.6202 1.1766 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 -1.2387 -0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 0.2218 -1.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 -1.4992 0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 0.4509 -0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 0.9931 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 -0.7987 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -0.0905 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 -1.8056 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 1.1186 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 0.4281 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 0.6552 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6095 -0.4231 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 0.0049 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 -1.0733 1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 -0.8594 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 1.2955 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4552 1.3183 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 1.8493 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 -1.2672 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 -0.5529 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3232 -0.3902 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3737 0.2749 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 -2.6956 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 -2.1250 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 1.3263 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 -0.5968 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 -1.7445 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -2.0539 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 1.1309 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 2.2481 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 1.3355 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72146 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 23 12 10 16 24 4 18 1 11 21 17 19 2 14 7 20 15 9 22 13 6 8 27 28 3 25 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.38 10 0.35 11 0.09 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.08 17 0.28 2 -0.56 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.36 4 -0.53 5 -0.66 6 0.3 7 0.3 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 11 12 13 14 15 16 rings 6 2 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 4 > <PUBCHEM_CONFORMER_ID> 000119D200000005 > <PUBCHEM_MMFF94_ENERGY> 71.1091 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 18272656778713443053 10751810 167 18411419518658009687 11471102 22 14979948177367568442 11543360 7 17313098679196964775 11578080 2 17972565906093137252 11725454 13 15069459526454220012 12119455 92 15574990727915186036 12236239 1 18261110742463916761 12251169 10 10735888252537942692 12553582 1 18272366512276203111 12714826 92 17346321466227358089 12788726 201 18272100361510962729 13296908 3 18059280050505754817 13538477 17 18339357474654265353 14115302 16 18337101285489388227 14252887 29 15123786275971356834 14386348 63 16630806599503745878 15375462 175 18059288760657317475 15375462 189 18335136492876187899 15415430 112 18341053020632275079 16752209 62 18198046007460376065 16945 1 18059295361758417761 17349148 13 17822003212502519720 17804303 29 17846495963540038843 18186145 218 16081088155978326218 18222031 100 17632007659109993357 18915474 69 18335135414428309823 19049666 15 16557347020644791289 19422 9 18333730191439149999 19862831 5 18259702285317189643 200 152 18040997315060815576 20279233 1 16702012071845511535 20281407 28 17418096520242051111 20645476 183 18261395593686199839 20645477 70 16805608027819313426 20871999 31 18343023315573283685 21486144 27 15502665866478315157 21639500 275 17240489117299919372 22112679 90 18337394812123654880 228727 97 18335427871573040944 232386 152 18270101492236689139 23402539 116 18341322310501728772 23402655 69 17894909598787674805 23557571 272 17632010845881210336 23559900 14 17846221003954934924 23598291 2 18190188888451137732 238078 22 18270691985878494751 3082319 5 18186802473925383742 465052 167 18339646767421416767 474 4 17823709744601236292 57096353 35 18260551146885235205 603831 33 18334296465549604328 6049 1 16630243619575380408 633830 44 17095244678973561577 7364860 26 17628063813743525177 7615 1 18262803947896168888 77492 1 18260830345608543009 81228 2 17774723039708176241 > <PUBCHEM_SHAPE_MULTIPOLES> 331.11 7.78 1.94 1.41 0.21 0.77 -0.17 -1.65 2.65 0.94 -0.37 -1.2 0.03 -1.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 685.406 > <PUBCHEM_SHAPE_VOLUME> 192 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018739: Vanitiolide
