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Showing structure for CHEM023981: 3-Isopentadienyl-3',4,5'-trihydroxystilbene
14031069 -OEChem-10012102133D 40 41 0 0 0 0 0 0 0999 V2000 -4.2433 -2.7748 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6526 -0.8768 1.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 2.9357 -1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 -0.8815 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 -0.7857 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 -0.1492 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 -2.1362 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -0.2291 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 -2.2411 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -0.2031 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 -0.8626 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 -2.8684 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1487 0.0093 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 1.0652 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -0.8643 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 -0.2400 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 1.6895 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 1.0369 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2851 1.3154 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4695 2.1290 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6781 1.5015 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4767 3.4303 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 0.9037 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 0.8536 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -2.8477 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 -1.9402 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -3.9274 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 -0.5392 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.5897 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 -1.8591 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 1.5235 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 1.8454 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 -3.7107 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4927 2.2224 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4326 1.1057 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0662 0.6868 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3688 -1.7484 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 3.2376 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3468 4.0537 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6193 3.9111 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 33 1 0 0 0 0 2 16 1 0 0 0 0 2 37 1 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 19 2 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14031069 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 14 10 2 7 12 8 11 1 3 9 6 13 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.53 10 0.03 11 -0.18 12 -0.15 13 -0.18 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 -0.14 21 0.14 22 -0.3 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.45 37 0.45 38 0.45 39 0.15 4 0.03 40 0.15 5 0.03 6 -0.15 7 0.08 8 -0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 donor 1 3 donor 6 10 14 15 16 17 18 rings 6 4 5 6 7 9 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 25 > <PUBCHEM_CONFORMER_ID> 00D618DD00000005 > <PUBCHEM_MMFF94_ENERGY> 65.2101 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18261121772652174233 10411042 1 17908700980312352775 105312 117 16917065560160450061 10595046 47 18192148411624905862 12107183 9 18264200323426558146 12236239 1 18408882971398089322 12390115 104 18200610150222822499 12403259 118 18339917212320250366 12422481 6 17385727954772866957 12596602 18 17748832933898098425 12616971 3 18113334224097222688 13073987 5 18263924504858134690 13167372 99 18408603652189097008 13167823 11 18263358243712197114 13785724 45 17976817589515830314 14429114 114 17978793737721997980 14790565 3 18409451413849544205 15238133 3 18343017809694229072 15461852 350 17131823309622162572 15519825 34 16588888892012311905 1577012 14 18409166641076519444 15778101 99 18412830187538820863 17844677 252 18336834207475201262 17980427 23 18335986454124666471 20281389 69 18408041801531149129 20715895 44 18340769221751449744 21033648 29 17631715162862443338 21065198 48 18262517108584192958 21236236 1 18341891918419629383 21421861 104 17969210150029963882 21859007 373 17825945918912182429 23081809 10 18114180869705048182 23559900 14 17988088790269495718 23569943 247 16734082575940084058 268830 7 17968648419572401756 2748736 6 18340763733348040225 2838139 119 18410568462340941101 3472631 163 18412549816310748421 350125 39 18341335604306439067 4073 2 18041284361211989906 4214541 1 18410571820820529230 465052 167 11242261735798759576 5104073 3 18187078507669050360 59682541 52 16056324890720837477 5969126 39 18058158600961205887 6299153 45 18266176137157591834 6327066 14 18337950079161279525 7808743 9 18411699872869834745 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 17.47 3.36 0.82 4.9 0.48 0.05 12.32 3.61 -4.49 -0.79 0.46 0.08 -1.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 930.382 > <PUBCHEM_SHAPE_VOLUME> 242.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023981: 3-Isopentadienyl-3',4,5'-trihydroxystilbene
