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Showing structure for CHEM024133: Cudraflavone A
5316261 -OEChem-09042102383D 53 57 0 1 0 0 0 0 0999 V2000 -4.6972 1.4930 -0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 1.3813 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 -0.4133 0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 -2.7074 0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -2.6245 0.6987 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9705 3.6660 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -0.6212 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9971 0.8649 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -1.2971 0.5192 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2100 -0.6955 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 0.6944 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 0.6740 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6293 -0.6529 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 0.7211 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -1.4247 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 -1.3641 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 1.4837 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 1.3851 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0185 -0.6141 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 0.8862 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9123 -1.3309 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8359 1.6074 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5861 1.1027 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 -2.1139 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 2.8280 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 1.6198 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -3.2341 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 3.5563 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 2.9533 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -4.0037 -1.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -3.8198 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 -1.9407 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 2.4552 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9831 -1.1140 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9722 -2.3911 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4060 1.4861 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8473 2.6852 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8717 1.2514 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5945 2.1717 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9747 0.6168 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6103 0.7226 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 -1.7267 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 3.3307 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 1.1493 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 4.5964 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 -3.0844 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -3.5509 -2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 -4.0282 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 -5.0321 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 -4.7513 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3938 -4.0508 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -3.1597 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7772 4.5703 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 16 1 0 0 0 0 4 46 1 0 0 0 0 5 15 2 0 0 0 0 6 29 1 0 0 0 0 6 53 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 26 1 0 0 0 0 21 35 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 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 29 2 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5316261 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.36 10 0.09 11 0.05 12 0.08 13 0.03 14 0.08 15 0.47 16 0.08 17 0.03 18 -0.15 19 -0.29 2 -0.16 20 0.08 21 -0.18 24 -0.29 25 -0.15 26 -0.15 27 -0.28 28 -0.15 29 0.08 3 -0.36 30 0.14 31 0.14 33 0.15 34 0.15 35 0.15 4 -0.53 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 53 0.45 6 -0.53 7 -0.12 8 0.42 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 3 27 30 31 hydrophobe 3 8 22 23 hydrophobe 6 1 8 13 14 19 21 rings 6 10 12 13 14 16 18 rings 6 17 20 25 26 28 29 rings 6 2 7 10 11 12 15 rings 6 3 7 9 11 17 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 25 > <PUBCHEM_CONFORMER_ID> 00511EA500000002 > <PUBCHEM_MMFF94_ENERGY> 98.698 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.083 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17822009848290737153 10050765 1 18410294727159119787 10411042 1 18049440336719640842 10554248 39 18341883057807133309 10595046 47 18342454881183885037 10835480 77 18334849533538080573 10906281 52 17896610655298694320 11135926 11 18339349864362763332 11297010 23 18412818114507526836 11513181 2 18342741861665832351 11719270 70 18341325682874164488 12107183 9 17910120114203926585 12107698 1 18199466558928956431 12403259 415 18040995086653446485 12788726 201 17560810909515140001 131258 43 17273712966500765398 13533116 47 18130784525580653881 13540713 4 18261407675334498419 13785724 45 18120930603968761666 138480 1 18265896857236391930 14790565 3 17904768030928708956 15081414 286 18408045113183224797 15196674 1 18408602570099743227 15400415 2 18193275410764217032 15840311 113 18337398137430752581 15927050 60 18338799047586990366 17844677 252 18339646620938367433 18608769 82 18119532287619277675 20554085 129 17988068024418942712 21033648 29 17095516263553401557 21033650 10 15194745466525321875 21133410 32 16593993851475971474 21859007 373 17314770941957206237 22182313 1 17677317338778395245 22311459 1 18193839241449808147 23081809 10 17632572726635447345 23559900 14 18411418371517081035 239999 70 18410572851681518522 244849 19 17895778264481928354 24771750 20 18335718156134318366 25223398 141 16372676350468403286 255183 451 17985835830993845990 3103668 31 17614003984622919780 335352 9 18408039624578582196 3411729 13 18334572473665794312 350125 39 18334573551186179312 376196 1 18119804957459065056 4073 2 18187650253789652131 4093350 32 17561372763792555132 4144715 1 18261684731306196011 5104073 3 18186804695156751529 513532 50 18272100400513685476 5219985 13 18050849111772900156 5265222 85 17833000712646021124 59755656 215 18409171030306606724 6695519 79 17768826594860430490 9658208 31 17313116241218473515 9709674 26 18408888442585349571 9981440 41 18120374517398803642 > <PUBCHEM_SHAPE_MULTIPOLES> 602.75 15.48 4.7 0.98 18.9 1.11 -0.36 -5.4 -2.01 -10.55 -0.99 0 0.54 1.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 1352.474 > <PUBCHEM_SHAPE_VOLUME> 318.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024133: Cudraflavone A
