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Showing structure for CHEM019304: Tamibarotene
108143 -OEChem-03112021213D 51 53 0 0 0 0 0 0 0999 V2000 1.4209 -2.3758 0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0919 1.9883 0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9515 0.0763 -0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -0.1762 -0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 1.9146 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 -0.8867 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 1.6342 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8732 0.3645 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 0.6495 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5788 -0.6480 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 2.4498 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 3.0271 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5190 -1.2693 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 -2.0349 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 0.7726 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -1.7548 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -0.3381 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -1.6031 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.1680 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 -0.6759 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -1.5102 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 0.5985 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -1.0486 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 1.0600 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 0.2364 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9756 0.7178 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9832 2.4793 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4465 1.5523 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9397 0.2543 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8186 0.4656 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 2.7684 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 1.6907 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 3.3172 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3081 2.6613 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 3.4153 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 3.8816 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6064 -1.3839 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0709 -2.2198 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2108 -0.5164 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1337 -1.8614 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1303 -3.0091 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5992 -2.1231 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 1.7554 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -2.7619 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.5157 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 0.7860 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 -2.5109 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.2569 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 -1.7052 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 2.0636 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0205 2.3036 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 26 1 0 0 0 0 2 51 1 0 0 0 0 3 26 2 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 46 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 108143 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 6 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.57 10 -0.14 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 0.54 2 -0.65 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 0.63 3 -0.57 4 -0.55 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.5 6 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 2 3 26 anion 3 5 11 12 hydrophobe 3 6 13 14 hydrophobe 6 20 21 22 23 24 25 rings 6 5 6 7 8 9 10 rings 6 9 10 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001A66F00000001 > <PUBCHEM_MMFF94_ENERGY> 96.3468 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.822 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18187086147930650928 10076449 9 18342733036715164327 100830 39 18409165476850699580 10411042 1 17977386367850752267 10595046 47 18411979135263466402 10670039 82 18408880728976852264 10730089 173 18412545409579304801 11315181 36 17603870030967896379 11315621 246 17774430715638853495 11497681 19 17344333704414233407 11524674 6 15626224654176446799 11719270 70 18131066001555052774 12082328 90 16200441268571068938 12091667 2 18410294731074116491 12107183 9 17617093607864495787 12166972 35 18411421743530807520 12236239 1 17821726126418123250 12390115 104 18270130015241076569 12403259 415 18202274827658894368 12596602 18 17458341948616790425 12616971 3 14045736049553399346 13073987 5 18261674787882314906 13631057 29 18409165550234395947 13785724 45 17760642569840272938 13911987 19 17417808422826709807 14251764 18 18186516610383796066 14556957 393 16056331608603680904 14933364 13 18413392029659659620 15183329 4 18201439151740642040 15196674 1 18410855421631939074 15419008 145 18189321408970595680 15537594 2 12823303385700173004 15961568 22 18335140873511299508 17844677 252 18341900670739811792 18336668 15 17894634759783960877 18608769 82 18339363079613246555 18681886 176 18340762736830569216 18927931 339 18410579496507466039 19377110 9 16805599253153589720 19489759 90 18113056030412242235 19611394 137 17969517080655001683 20281389 69 18334292063925557240 21033648 144 18264482889134999693 21033648 29 18201144512209270912 21236236 1 18410573972878452991 21279426 13 18268432343760748734 21315763 28 18411698799228204870 21792961 116 18060146414883383986 22224240 67 14562527423526917368 22956985 138 17177451036831912499 23035841 295 10735880573305196494 23559900 14 18340759421242735505 2747138 104 18189069723238067379 283562 15 18335419050723090995 335352 9 18341323445749942069 34797466 226 17846506950129627420 350125 39 18410856577115402217 3545911 37 18342176678787585650 4073 2 18187652405283775042 4214541 1 18410855426148283533 4325135 7 18341893013261587743 445580 37 18411429405773159932 497634 4 17704357671706739171 5104073 3 18188773833860319170 59682541 35 18260558844321120435 59755656 520 17895188935377743354 9996256 80 18413387639886942334 > <PUBCHEM_SHAPE_MULTIPOLES> 512.48 19.65 2.59 0.91 28.21 0.91 -0.04 4.06 -0.55 -2.83 -0.04 -0.97 0.15 0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 1108.016 > <PUBCHEM_SHAPE_VOLUME> 280.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019304: Tamibarotene
