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Showing structure for CHEM032138: 2,12-Epoxy-7(14)-illudadiene-3,8-diol
131752466 -OEChem-03242320393D 38 41 0 1 0 0 0 0 0999 V2000 1.0799 0.7600 1.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 1.3054 -1.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 -2.2921 1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 0.3286 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 1.2153 -0.3805 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6249 0.5119 -0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3710 0.4300 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 0.9294 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 0.8783 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 -0.0992 -0.1055 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6434 -1.0012 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 -1.0646 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 -1.8503 -0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9325 -1.3657 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 0.4094 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 2.6582 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 -0.1706 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7057 -1.5828 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 1.1602 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6989 -0.4679 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 0.3665 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 1.9980 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 1.9193 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 0.6592 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -2.7402 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 -2.3746 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -0.3423 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 1.3180 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 3.2222 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 2.7153 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 3.1981 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 1.7426 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 0.8063 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -0.4911 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 -0.8826 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 -1.0185 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 -2.5819 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 -2.8835 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 5 1 0 0 0 0 2 32 1 0 0 0 0 3 13 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752466 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 14 12 11 13 9 2 7 15 4 10 8 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.56 10 0.14 11 -0.28 12 -0.18 13 0.56 14 -0.29 15 0.28 18 -0.3 19 0.1 2 -0.68 20 0.1 21 0.1 22 0.1 26 0.15 3 -0.68 32 0.4 36 0.15 37 0.15 38 0.4 4 -0.05 5 0.38 6 0.42 7 -0.2 8 -0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 6 4 5 6 11 12 13 rings 7 1 6 9 10 11 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 07DA621200000001 > <PUBCHEM_MMFF94_ENERGY> 73.9897 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.574 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17418091026905032867 10948715 1 17775010033474826905 11132069 177 18272083898832420200 11680986 33 17832703852367766995 12382932 28 18412826893098464425 12403814 3 17894915122332044700 12423570 1 18261398801741647196 12491281 212 17845948346108369491 13024252 1 11818998486889868573 13140716 1 18264776626311593528 13172582 1 18261116287277251897 13581323 91 18408326562225951696 14181834 199 17328272136859400599 144361 1 18044084872613337919 14817 1 17559417815044332941 15001771 113 18123189275565933551 15309172 13 18337680723653382426 15490181 7 18123461687797509771 15775835 57 18271248218307970875 15881359 60 18041549257356065469 16945 1 18200585883103588660 17844478 74 18189633669122338161 19868273 325 18411416258371734588 20525323 117 18334575715928402124 21501502 16 18201156662998739816 22344851 341 17832997043994396186 22802520 49 18269572648745321814 2334 1 18123472945049412300 23402539 116 18334853905497627164 23419403 2 16688444253383773113 23493267 7 17240765021456133649 23559900 14 18131354090775331814 238 59 16529733705358272101 241688 4 18341041986776720115 2748010 2 18050285066058934198 3286 77 17489017270949427430 5084963 1 18411125952926406646 5255222 1 18271238309807849936 528886 8 18334864908776623402 5845 1 18335408093375399549 63268167 104 18270965635324766899 69090 78 17846495916205773359 81228 2 18338789112973323529 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 4.84 2.14 1.32 2.46 0.02 -0.08 0.18 0.11 -1.06 0.06 -0.3 -0.07 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 783.753 > <PUBCHEM_SHAPE_VOLUME> 192.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM032138: 2,12-Epoxy-7(14)-illudadiene-3,8-diol
