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Showing structure for FDB002800 (4',5,7-Trimethylapigenin)
79730 -OEChem-09042103133D 39 41 0 0 0 0 0 0 0999 V2000 0.0154 -0.6278 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 1.8728 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1658 -2.8763 0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 3.0287 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3274 -0.2604 0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0321 0.6789 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -0.5385 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 0.5458 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 0.7096 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 1.9260 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 0.3352 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 1.7764 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -1.7357 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 -1.7095 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1422 -0.4895 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 1.2684 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -0.7996 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 1.0684 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -0.9996 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 -0.0657 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4835 2.4201 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 -4.0871 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8123 -1.4408 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 2.6920 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -2.6519 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 -0.4762 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 2.1530 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -1.5389 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 1.7968 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -1.9004 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 2.4565 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 1.8253 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8512 3.4383 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -4.1811 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -4.1922 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 -4.9144 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9032 -1.4340 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4539 -2.3459 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 -1.4419 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 10 2 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 79730 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 10 4 11 1 3 8 9 5 12 2 6 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.16 10 0.47 11 0.03 12 -0.14 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.28 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.57 5 -0.36 6 0.09 7 0.08 8 0.05 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 1 6 7 8 10 12 rings 6 11 16 17 18 19 20 rings 6 6 7 9 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000137720000000A > <PUBCHEM_MMFF94_ENERGY> 99.1027 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.638 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18130492116730141824 10319926 262 18341315731403174826 10411042 1 18121782987689498907 105312 117 17896308122382162373 10616163 171 18411700984665367310 10835480 77 18343293778391627568 11045977 3 18272927220061796464 11524674 6 17203608168567813982 11545043 162 18343018917437043522 11796584 16 18410855418012412930 11809386 21 18186795907089810771 12107183 9 17614558138978457082 12236239 1 17530969051656332600 12293681 160 17913756242444661001 12403259 226 18341890844287642744 12643181 29 18339077087011389670 13140716 1 18341899649023360105 13288520 33 18411703196483366751 13540713 4 18196919171108595673 14341114 176 18412830179445063864 14508225 48 18265320898006054845 14790565 3 17908146469531506425 14866123 147 18410862096855552075 15042514 8 18410858797887437115 15196674 1 18411701019457433992 15250474 111 18188196633780896730 15352361 1 18267304411859835555 15927050 60 18338513024645997667 16087824 20 18408884007244960381 17492 89 18193840563887732874 17844677 252 18338241556557438704 1813 80 17676764379003267644 18927931 339 18409174328503944687 19141452 34 18410578370640439289 200 152 17060332994469421272 21065198 57 18412824690112641784 21065201 7 18409721889684055098 21267235 1 18336553793334372331 21682296 61 16987449594912512750 22122407 14 15769783480583294347 221490 88 18342458188187565680 22393880 68 18409444774315843122 23402539 116 18408037403600292876 23557571 272 18342461451734722772 23559900 14 18341889671872269152 26918003 58 18131069312314779288 335352 9 18411138000737316829 3545911 37 18410856521096146036 4015057 19 17916850400855339577 4073 2 18411421705091866530 4214541 1 18411700976196453232 5104073 3 18272367594665880864 542803 24 16805609144653280196 559249 180 18334854979092102258 59755656 215 18339643318108621014 59755656 520 18188483580413261439 67856867 119 18261398905554650916 7970288 3 18051691341189396911 9709674 26 18271812280716145710 > <PUBCHEM_SHAPE_MULTIPOLES> 443.98 13.13 3.33 0.75 18.04 1.9 0.07 4.2 1.39 -5.82 0.09 0.07 -0.14 1.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 973.042 > <PUBCHEM_SHAPE_VOLUME> 240.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002800 (4',5,7-Trimethylapigenin)
