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Showing structure for CHEM026743: 9-Hydroxycalabaxanthone
5495929 -OEChem-09042104103D 54 57 0 0 0 0 0 0 0999 V2000 -4.8085 -1.1244 0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 -2.1586 0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 2.3445 -0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 -1.0371 -0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 1.6515 -0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 -3.5608 0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9259 -0.2304 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2453 0.6621 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 -0.6556 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 0.1236 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -0.5393 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -1.1906 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 1.0535 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5796 1.1896 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 -0.2665 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 0.5119 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 -1.5800 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 1.6142 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 -1.8162 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7923 -0.8522 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7009 -0.2230 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 1.0824 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 -1.2829 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 -2.8295 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 -2.5620 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 1.9569 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 3.2980 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 4.1103 1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 4.1120 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8605 -1.8015 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 1.8959 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 -2.6048 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1433 2.6501 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2402 -0.9081 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7114 -0.2810 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0696 -1.8818 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0825 0.1778 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9761 -1.2419 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6161 0.3759 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3849 0.9588 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 1.5441 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 -3.8278 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 1.4331 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 2.6542 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 -3.1611 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 3.4737 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 4.8009 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 4.6898 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 3.5795 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 4.4711 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 4.9857 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4761 -1.1115 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 -2.3281 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5316 -2.5104 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 44 1 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 16 2 0 0 0 0 6 25 1 0 0 0 0 6 45 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 17 2 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 24 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5495929 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.36 10 0.09 11 0.09 12 0.08 13 0.08 14 -0.29 15 -0.14 16 0.4 17 -0.15 18 -0.18 19 0.08 2 -0.17 22 0.28 23 0.08 24 -0.15 25 0.08 26 -0.29 27 -0.28 28 0.14 29 0.14 3 -0.53 30 0.28 31 0.15 32 0.15 33 0.15 4 -0.36 42 0.15 43 0.15 44 0.45 45 0.45 5 -0.57 6 -0.53 7 0.42 8 0.03 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 3 27 28 29 hydrophobe 3 7 20 21 hydrophobe 6 1 7 8 9 14 18 rings 6 11 15 19 23 24 25 rings 6 2 10 11 12 16 19 rings 6 8 9 10 12 13 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 57 > <PUBCHEM_CONFORMER_ID> 0053DC7900000001 > <PUBCHEM_MMFF94_ENERGY> 112.6742 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.983 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18263649623105292220 10411042 1 18121497952185029794 10835480 77 18334848416983746813 11578080 2 17488164088470794538 12166972 35 18130506340622810274 12236239 1 17989207032128011503 12403259 226 18117552934111992324 12403259 415 18186795868476926301 12616971 3 17917988378325613653 12788726 201 17203342099955123377 13140716 1 18263076781551771378 13533116 47 18412829100743562733 13955234 65 18411134745009292114 14790565 3 17759248783204251556 14849402 71 18410019827397485744 15196674 1 18334576790044778975 15297060 5 17904784502292404436 15927050 60 18125158488365263254 17844677 252 18412549782394413541 18681886 176 18271520914846853842 20028762 73 18342168926251401767 21033648 29 17385992976172451719 21049683 271 18335147462718839428 21133410 127 17823694359612431036 21267235 1 18335149643823889991 21452121 103 18339072791769572968 21792934 111 18335415747830027697 21859007 373 17533191138512153853 22122407 14 18129399145894914009 221357 26 18337956692920181422 22149856 69 18190198918022570921 22182313 1 17895737561361616029 23522609 53 18048912656288594196 23559900 14 18335138708900204604 239999 70 18343868809865928406 24771293 8 18200576113018374176 24771750 20 18263659514382716212 3004659 81 18113621153297524414 3178227 256 18410019818923440042 335352 9 18408044009487315406 3411729 13 18337948017313181392 34797466 226 17703800257871119493 350125 39 18335423417712735756 4073 2 17967542297689933403 4093350 32 17274826848650958252 5104073 3 18334579006358693673 53794403 172 18262805193484313676 5776283 40 18191038979224498404 5912855 24 17914323826308845535 59755656 215 18260552190837094798 67856867 119 18412541020370550611 9981440 41 18049152569261615274 > <PUBCHEM_SHAPE_MULTIPOLES> 582.17 14.84 4.26 1.01 17.78 2.84 -0.2 -0.65 -0.26 -8.75 -1.01 -0.14 0.45 1.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1288.497 > <PUBCHEM_SHAPE_VOLUME> 312.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026743: 9-Hydroxycalabaxanthone
