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Showing structure for FDB002574 (4',7-Dimethylcatechin)
67233966 -OEChem-09042103023D 41 43 0 1 0 0 0 0 0999 V2000 0.4620 0.5563 -0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 -1.3669 1.8769 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2988 -2.3643 0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.3181 -0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8166 0.8579 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 -1.0890 -1.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -1.7629 0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3663 -0.5961 -0.4119 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4546 -2.1803 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 -0.9775 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 0.2995 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -0.2085 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -1.1342 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 1.4063 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -0.8292 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 0.7678 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5767 -0.0298 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 1.2401 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1377 -0.4737 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 1.1234 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 0.5027 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 2.0763 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1122 1.8640 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.6179 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 -0.8926 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4966 -2.7632 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -2.8050 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 2.3983 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -1.5921 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1144 -2.1365 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 1.2579 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -0.2146 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 1.8875 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -2.2803 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 -1.7347 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7577 3.0433 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5916 1.4386 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 1.6838 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8574 1.5368 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6471 2.8214 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1957 2.0216 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 30 1 0 0 0 0 3 13 1 0 0 0 0 3 34 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 19 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 67233966 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 18 8 37 39 28 59 16 56 42 24 40 33 43 49 15 44 9 29 5 27 53 25 32 55 17 41 13 11 38 10 54 47 30 51 46 19 21 45 36 52 12 31 57 48 20 26 23 34 50 2 60 4 14 22 58 3 7 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 -0.14 11 0.08 12 -0.14 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.68 20 -0.15 21 0.08 22 0.28 23 0.28 28 0.15 29 0.15 3 -0.53 30 0.4 31 0.15 32 0.15 33 0.15 34 0.45 35 0.45 4 -0.36 5 -0.36 6 -0.53 7 0.28 8 0.42 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 6 1 7 8 9 10 11 rings 6 10 11 13 14 17 18 rings 6 12 15 16 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0401E8AE00000001 > <PUBCHEM_MMFF94_ENERGY> 84.6615 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.779 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17760086216771910674 10595046 47 18343298184742560991 10906281 52 18188782755203776644 10912923 1 18343295964175961975 11796584 16 16486973964425899686 12107183 9 17694225473739117241 12236239 1 18343301440564959575 12403259 415 17676485008259617807 12616971 3 18339638945631414303 12788726 201 17417823798419558289 13167372 99 18269840813660820801 13631057 29 18194114351590869927 13955234 65 17969217846200116218 14341114 328 18272653428765500625 14528608 73 18343018925910972332 14739800 52 17846200199349852504 15081414 286 18186802482922020492 15196674 1 18410575097632630215 15840311 113 18264779770750484677 17834072 33 18343017787723487815 18186145 218 18040713653951344094 200 152 18343015597532915791 20612939 158 18409163294864550838 21033648 144 18187359943579975287 21033648 29 16805316665769800135 21065198 48 18343580746245634359 22079108 93 18040443191787505099 22224240 67 17530687628240199073 23402539 116 17918267637141312909 23402655 69 18342737446628647430 23559900 14 14189292703498059492 25147074 1 18266159782175757958 2838139 119 18339922714210676100 29717793 49 17775008960139042252 3004659 81 17846219895811564326 335352 9 18408324398496208894 34797466 226 15841266064183419864 4073 2 18187090593211590722 4340502 62 16732701658170611136 465052 167 8358253752638681624 474 4 18333732454760379476 5104073 3 18187083974645875915 542803 24 18413107251721184157 543368 44 18342174505513385677 59682541 52 17631471024627306828 59755656 520 18113337535163989522 633830 44 18408321064467781527 7495541 125 17060044974004671859 8272917 22 18412830153495827750 9981440 41 17476344475784652912 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 13.96 2.27 1.05 4.06 0.01 0.06 -8.1 -0.89 -2.26 0.27 1.17 0.22 -1.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 954.385 > <PUBCHEM_SHAPE_VOLUME> 238 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002574 (4',7-Dimethylcatechin)
