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Showing structure for CHEM018873: Tenylidone
72068 -OEChem-10091913433D 33 35 0 0 0 0 0 0 0999 V2000 4.6629 -0.5706 -1.1585 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 -0.5301 -1.1807 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -2.2780 0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 1.8512 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 1.0890 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 1.0862 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 -0.2998 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -0.3015 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.0741 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -0.8834 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 -0.8853 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 -0.2855 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -0.2887 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3358 0.4746 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3523 0.4390 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 0.8663 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6474 0.8416 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9415 0.3667 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9321 0.3825 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 2.0074 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 2.8425 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 1.6824 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 1.0215 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 1.0168 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 1.6782 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -1.8860 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 -1.8852 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 0.7560 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 0.6903 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3139 1.4834 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3352 1.4379 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8541 0.5073 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8365 0.5395 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 3 0 0 0 8 9 1 0 0 0 0 8 11 2 3 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72068 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.08 10 -0.11 11 -0.11 12 -0.01 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.11 19 -0.11 2 -0.08 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 5 0.14 6 0.14 7 -0.12 8 -0.12 9 0.54 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 5 1 12 14 16 18 rings 5 2 13 15 17 19 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 2 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0001198400000001 > <PUBCHEM_MMFF94_ENERGY> 47.6923 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18261128360414490229 11089746 13 18060415833079669576 11401426 45 18410572894641286135 11646440 116 18270975608634513073 11796584 16 15502374517414028849 12011746 2 18411983563717289136 12107183 9 16409878249164160547 12236239 1 17917710193415164127 12390115 104 18198352762066400153 12507557 5 18333735736843212129 12516196 113 18413387648503218157 12616971 3 16443345416408841862 12788726 201 17749382620618307224 12815109 37 18187082853711892001 13140716 1 18116156755859773147 13533116 47 17385714761049675130 13583140 156 15841266055604119271 13862211 1 18334007298239071742 14251764 18 17748829610136560681 14528608 73 17846494841999907502 14573314 32 17274829034093005516 14790565 3 18335147513441061524 15048467 5 17989205945036802441 15099037 51 18334013916894334447 15183329 4 16415205554920317466 15788980 27 14979954770284707973 1601671 61 18333449837380221470 17834072 33 16773793705681562670 19141452 34 18272931656588823262 19489759 90 16774080665864247257 19784866 170 18334861597504771611 21150785 3 17561075934550237501 21236236 1 18336263427765283693 21641784 216 17677063334391703564 22224240 67 18334015004101471667 23402539 116 18273210915251379423 23536379 177 16630529518141350854 23559900 14 16845282869577957163 23569914 2 16195601093700336560 23569943 247 18055363435174700630 23845131 108 17330272771429614064 26918003 58 16732704952099303417 300161 21 18413102849348304007 314173 85 18407762529688032037 34797466 226 16343706572823993641 34934 24 18334570248229767251 4072396 5 18040988523252425586 4340502 62 15574713590828941202 4463277 17 18334296465539158924 5104073 3 18042127733294671352 5374978 207 18187358818925901274 542803 24 17489869332246983163 59755656 215 18334861559277756198 7495541 125 16009042712614005397 9971528 1 18343306950517617612 > <PUBCHEM_SHAPE_MULTIPOLES> 392.84 14.73 1.43 1.09 0.03 0.1 0.04 -2.52 -0.32 0.03 -0.01 -0.03 -0.07 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 826.084 > <PUBCHEM_SHAPE_VOLUME> 222.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018873: Tenylidone
