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Showing structure for CHEM024826: Gardenin B
96539 -OEChem-10012102203D 44 46 0 0 0 0 0 0 0999 V2000 0.3867 0.2959 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 2.4788 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 2.2181 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 -0.2779 0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 -2.5144 0.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -3.4786 0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 0.4047 -0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 -1.1595 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 0.1034 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 1.2402 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -1.2959 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2147 -0.8154 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 1.1083 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 -0.1571 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 -2.3412 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 -2.0809 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -0.4953 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -1.3977 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 0.7112 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 -1.0954 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 1.0135 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3766 0.1102 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 3.1503 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8598 3.0391 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7958 -0.4188 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 1.6544 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -2.9469 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -2.3371 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 1.4292 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5790 -1.8006 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 1.9661 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -3.2238 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 2.5782 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 3.3126 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 4.1229 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 2.4788 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1929 3.8840 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 3.4376 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6402 0.4598 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8640 -0.5080 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4693 -1.3218 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 1.7030 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6734 2.4983 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2070 1.7236 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 13 1 0 0 0 0 3 24 1 0 0 0 0 4 14 1 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 15 2 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 96539 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.16 10 0.08 11 0.08 12 0.05 13 0.08 14 0.08 15 0.47 16 -0.14 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.45 4 -0.36 5 -0.53 6 -0.57 7 -0.36 8 0.09 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 6 1 8 9 12 15 16 rings 6 17 18 19 20 21 22 rings 6 8 9 10 11 13 14 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> 4 > <PUBCHEM_CONFORMER_ID> 0001791B00000001 > <PUBCHEM_MMFF94_ENERGY> 120.4332 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.794 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18338509859650246320 10319926 262 18339628002793424546 10411042 1 17832709345969646667 10498660 4 18338234847428216641 10675989 125 17181926654157057813 11315181 36 17967817184629396956 11578080 2 17097477705960138871 12011746 2 18411974780757030223 12107183 9 17972587798390115394 12236239 1 17458341953086083850 12390115 104 18270131114436414089 12403259 415 18338242561468743444 12596602 18 16950567735382984544 12788726 201 18412259502180514513 12838862 33 18336811057728154333 13140716 1 18194128641136285899 13402501 40 18271806856531166416 14739800 52 18337656591223813320 14765038 42 18057621897083230777 14787075 74 18342172276345906397 14790565 3 17549549505291778025 15042514 8 18191594257859926659 15196674 1 18338517434848650398 16087824 20 18409728462308467671 17980427 23 17385735655612097413 18608769 82 18339082712643237115 20510252 161 18341616983844362090 20645477 70 17203058383374885550 21033648 29 18340476811972730736 21236236 1 18412263909233736405 21267235 1 18410582807425902739 21279426 13 18268433434624445726 21792961 116 17988655091035216668 22122407 14 15357989940209360719 221357 26 18131071520096709368 23402539 116 18341609364636163150 23557571 272 18342745100065255004 23559900 14 18269832172165229880 283562 15 18340207393301301817 3004659 81 18336270047106296318 335352 9 18411135879466142495 34797466 226 17917721218770358092 350125 39 18409451409634100933 3545911 37 18413673522011333832 4073 2 18115030814122083378 4214541 1 18410858750700819018 445580 37 18336280011308824884 484989 97 18118961641153462023 5104073 3 18189340073763743154 5486654 2 18411699889617050695 59755656 215 18413111654537669806 9709674 26 18271252612170817390 9981440 41 18187370891520431763 > <PUBCHEM_SHAPE_MULTIPOLES> 493.98 13.8 3.28 0.81 16.74 0.53 -0.07 4.42 -2.26 -2.81 0.28 -0.25 0.24 0.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 1080.714 > <PUBCHEM_SHAPE_VOLUME> 268.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024826: Gardenin B
