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Showing structure for CHEM024569: Trisjuglone
90473021 -OEChem-03252308163D 51 57 0 0 0 0 0 0 0999 V2000 2.5075 2.5659 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4779 0.9176 0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -3.4263 -1.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 3.4379 1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 -2.5391 0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 -0.9490 -0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 2.7427 -0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 2.9100 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -5.6896 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 0.7096 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 0.6882 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.3943 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 1.3964 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -0.6954 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2236 -0.6982 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 1.4197 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 1.4437 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 -2.8514 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 2.8534 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -1.3929 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -1.4659 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 0.7041 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 2.8874 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -3.5981 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 -0.6647 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 3.5874 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -2.9100 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9805 1.3987 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 3.5582 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 -4.9793 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -1.3474 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 4.9685 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -3.5931 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 0.7174 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 4.9367 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 -5.6627 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 -0.6542 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 5.6397 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 -4.9716 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 -2.4174 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 5.5309 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6211 -3.0715 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1345 1.2499 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 5.4723 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 -6.7367 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1397 -1.1843 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 6.7134 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5626 -5.5100 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 3.1393 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 1.9521 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 -5.0899 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 28 1 0 0 0 0 7 49 1 0 0 0 0 8 29 1 0 0 0 0 8 50 1 0 0 0 0 9 30 1 0 0 0 0 9 51 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 2 0 0 0 0 29 35 2 0 0 0 0 30 36 2 0 0 0 0 31 37 2 0 0 0 0 31 40 1 0 0 0 0 32 38 2 0 0 0 0 32 41 1 0 0 0 0 33 39 2 0 0 0 0 33 42 1 0 0 0 0 34 37 1 0 0 0 0 34 43 1 0 0 0 0 35 38 1 0 0 0 0 35 44 1 0 0 0 0 36 39 1 0 0 0 0 36 45 1 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 39 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 90473021 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 51 1 -0.57 10 0.09 11 0.09 12 0.09 13 0.09 14 0.09 15 0.09 16 0.4 17 0.4 18 0.4 19 0.4 2 -0.57 20 0.4 21 0.4 22 0.09 23 0.09 24 0.09 25 0.09 26 0.09 27 0.09 28 0.08 29 0.08 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.57 50 0.45 51 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 6 10 11 12 13 14 15 rings 6 10 14 16 20 22 25 rings 6 11 13 17 19 23 26 rings 6 12 15 18 21 24 27 rings 6 22 25 28 31 34 37 rings 6 23 26 29 32 35 38 rings 6 24 27 30 33 36 39 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 39 > <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> 45 > <PUBCHEM_CONFORMER_ID> 0564823D00000001 > <PUBCHEM_MMFF94_ENERGY> 159.2618 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.369 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18410575107451627460 10074138 170 18122872435939473162 10290309 65 18195256511425496658 10411042 1 18050568744301535874 10675989 125 17546727049746518320 10940486 97 18334023774551570260 1100329 8 18267024036642659635 11136131 41 17757826736896843355 11513181 2 17913200966874397039 11763715 3 17974592473810806350 12107183 9 17909005527647480827 12788726 201 18340187636219761295 13140716 1 18340770428657930426 13590594 115 18121224447986690731 1361 2 17834111948806261256 138480 1 16681473984901939206 14028597 1 17607778881241998800 14394314 77 18050576440761176025 14790565 3 18266177219040853020 15200665 1 18338517443560099795 15230672 131 18120943807389468750 15320467 1 18410573980861758592 15400415 2 18122343480821841780 15439362 3 17400640424521742517 15664445 248 17187586364421646052 15684973 49 17983543396094269662 15705408 1 17114099426394299957 15775530 1 17915207670216497118 15890870 6 18194399996236980972 15927050 60 18053378804238610263 15968369 26 17396706389249513483 16087824 20 18338519755101999371 16993438 75 18334582326173013651 19319366 153 17981593871730727101 20101258 96 18193847165278762995 20775438 99 17406227460441586773 21033648 29 18198328577628017312 21133410 127 17249221202926767484 21133410 171 17472922637382127442 21133410 221 17485043623659696168 21796203 349 17468234417909630251 22223350 30 18272083933382518176 22311459 1 18410855477313305734 23559900 14 17618214452705950963 24771293 8 16977581851583619104 3103668 31 18336828688648104127 44880168 125 17130168596384137742 463206 1 17758399951985826890 469060 322 17978521050157769520 5265222 85 18266469719948082348 6058803 2 18187082867683418768 613672 6 17836338799006769686 6700243 42 17839782405612405206 79837 15 18339644438583200410 9961470 85 18124866868818704922 9981440 41 18120940507888714873 > <PUBCHEM_SHAPE_MULTIPOLES> 749.78 9.74 9.61 0.74 14.7 2.83 -0.01 -2.86 0.15 -14.08 0.04 -0.04 -0.01 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1771.287 > <PUBCHEM_SHAPE_VOLUME> 368.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024569: Trisjuglone
