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Showing structure for CHEM028740: Procurcumadiol
14633011 -OEChem-09042106233D 40 41 0 1 0 0 0 0 0999 V2000 0.9546 -0.0683 -1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 1.6588 1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 -0.7808 -1.7873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 0.3766 -0.3161 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3323 1.0664 -0.0429 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0435 -0.8556 0.6187 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3195 -0.1083 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -1.3351 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 1.2773 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -1.9667 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 2.1295 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 0.5950 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -1.8908 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 -3.2750 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 -0.6887 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 1.0924 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 2.3871 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0024 0.3863 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 -0.5105 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 0.0557 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -0.2931 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 -2.1020 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 -1.7745 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 2.0743 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 1.7468 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 2.5312 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 1.7378 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 2.9779 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 -0.6688 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 2.0327 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 -2.7847 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -3.0993 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -3.7663 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 -3.9793 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 2.9657 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 2.1931 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 3.0391 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5806 0.6026 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5854 0.7448 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9341 -0.7043 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 29 1 0 0 0 0 2 5 1 0 0 0 0 2 30 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 8 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 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14633011 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 23 2 11 19 3 4 20 24 22 17 10 7 9 25 21 16 14 13 5 12 6 8 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 -0.28 12 -0.12 13 -0.14 14 0.14 15 0.54 16 -0.28 17 0.14 18 0.14 2 -0.68 29 0.4 3 -0.57 30 0.4 31 0.15 4 0.28 5 0.28 6 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 3 16 17 18 hydrophobe 5 4 5 6 7 8 rings 7 4 6 9 10 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 13 > <PUBCHEM_CONFORMER_ID> 00DF483300000001 > <PUBCHEM_MMFF94_ENERGY> 69.6736 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.621 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18336264544239970034 12491281 212 18410859892798155538 12808571 1 18341055133613662323 13027679 85 17255971593875622855 13132413 78 18050847715480650294 13140716 1 18335977636077064698 13538477 17 18201428169403790373 13581323 91 18202001006155733549 13764800 53 18191314981357085385 13965767 371 17194620558527210201 14617773 55 18272358806725104959 14787075 74 17474930499678205359 14817 1 14057543619193889247 15209289 33 18337112267910908586 15279307 12 18412543189223767455 15309172 13 18113902671155134697 15490181 8 18409171047322841366 15775835 57 18412830161642501033 16945 1 18188197698547130950 17357990 137 17556866819350190497 18186145 218 18408036325326098950 18219364 16 17895182282040222519 201361 129 18266467507322168761 20510252 161 17902794398539317386 21041028 32 17470729901277298882 21501502 16 18337672044036154054 21524375 3 18342463612367075093 22112679 90 17845069866825568223 22445834 79 18266173925085819211 2255824 54 18261398806268586634 22854114 111 18336830792802166721 23236772 104 18272362126993099141 2334 1 18336542840835419002 23419403 2 15670924487422680230 23557571 272 16558172938555752058 23558518 356 18411699928192829994 23559900 14 18339086012454636404 2748010 2 18261109733315848942 276578 36 18338813220856916529 305870 269 18265054639312489873 4340502 62 18113625569478511699 474 4 18334577936321154921 5845 1 8229721715066549682 7364860 26 18126007053084724999 7832392 63 18056756533554280442 81228 2 17755862270226325242 8272917 22 18190749618259959881 9981440 41 17767946985922128216 9999458 23 18262531281606926781 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.21 2.84 1.26 1.71 1.26 -0.27 -2.47 0.4 -0.52 0.87 0.26 -0.07 -1.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.831 > <PUBCHEM_SHAPE_VOLUME> 199.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028740: Procurcumadiol
