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Showing structure for FDB016491 (Kaempferol 3-rhamnoside)
5835713 -OEChem-09292112413D 51 54 0 1 0 0 0 0 0999 V2000 1.4704 -2.1095 1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -0.4242 -0.5815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 -1.1752 -1.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 -3.7087 -0.7763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -0.3828 1.8777 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 1.5685 0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 -2.3243 -0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 -3.0141 -0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6299 0.4813 0.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 5.5117 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 -1.3547 -0.3007 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6177 -2.7966 0.1144 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1396 -0.3699 0.5656 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1054 -3.0410 0.1352 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6513 -0.7387 0.6481 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7679 -4.4422 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -0.0761 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 1.1892 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 -1.1556 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 -0.7448 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 0.6019 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 2.3221 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7562 -1.6864 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3143 1.0165 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 3.0211 -1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 2.6957 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 -1.2694 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3476 0.0793 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 4.0930 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 3.7676 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 4.4661 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0076 -1.1799 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 -2.9771 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 0.6440 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 -2.9420 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -0.1620 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -4.5954 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -4.5779 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 -5.2162 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 -0.2571 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2023 -3.5177 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 -1.2047 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 2.0666 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 2.7419 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 2.1662 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8734 -2.0013 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 4.6290 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 4.0542 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -3.1861 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2144 -0.2954 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 5.8775 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 19 2 0 0 0 0 8 23 1 0 0 0 0 8 49 1 0 0 0 0 9 28 1 0 0 0 0 9 50 1 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 30 2 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5835713 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 52 45 64 17 75 25 88 41 43 71 24 89 63 91 92 68 49 13 56 61 81 5 58 28 65 86 22 4 60 72 48 66 23 16 35 53 27 42 50 44 87 14 34 46 11 70 10 55 85 74 12 40 62 19 69 32 47 30 82 83 2 80 59 33 54 21 38 1 77 18 37 36 78 84 57 15 31 90 9 3 51 20 73 76 26 39 8 67 79 29 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 17 0.09 18 0.05 19 0.47 2 -0.36 20 0.09 21 0.08 22 0.03 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.68 50 0.45 51 0.45 6 -0.16 7 -0.57 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 1 11 12 13 14 15 rings 6 20 21 23 24 27 28 rings 6 22 25 26 29 30 31 rings 6 6 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 57 > <PUBCHEM_CONFORMER_ID> 00590BC100000006 > <PUBCHEM_MMFF94_ENERGY> 99.1269 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.363 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18339363093547667847 10169797 241 17825404117525881203 1100329 8 18411420648012927419 11045515 52 18189901906978557773 12160290 23 17406242466324075568 12166972 35 18272089362642646777 12422481 6 18050813836927138584 12553582 1 18336817590046636735 12788726 201 17828203190451016002 13004483 165 18120085079336675227 13140716 1 18338799043623449083 13540713 5 18130226069160140687 13692114 37 17621587745863360122 138480 1 18410291397894528200 14790565 3 17906171011717944040 14955137 171 18338250258329901155 15042514 8 17979074886037399151 15081414 286 18411698764077357650 15230672 131 17831864921809830076 15439362 3 18265616661474555453 15664445 248 18341624706739100246 15775530 1 17897414325310879909 15927050 60 17980486985459182158 16087824 20 17977950077781022957 17492 89 18339361997962385299 1813 80 18334010558150897977 20028762 73 16541592556923995959 20600515 1 18057050098901164517 20642791 178 18119247504895327848 20739085 24 18198636432050467331 21033648 29 17630868444635799899 21120745 212 17979938024667853100 21133410 127 17969213607474298421 21796203 349 18047791197361839170 22907989 373 17686620143573517972 23366157 5 18189051057014591405 23559900 14 18411133658614596435 25147074 1 18129663144855002479 3091708 16 9429929044481320880 314173 41 18411985732364745191 3380486 145 17905342727707563929 3411729 13 18266456705495815185 352729 6 16892862302613574181 4409770 3 17612585623328931197 463206 1 18335145254357153915 469060 322 18266182725827529672 5265222 85 17474116874392186996 6287921 2 18268420420340600498 6443956 14 18411136948164250544 79837 15 17400077968404216032 9981440 41 17831861626809271633 > <PUBCHEM_SHAPE_MULTIPOLES> 579.27 9.41 6.6 1.08 13.2 4.98 -0.02 -4.8 -0.76 -9.01 0.28 -0.91 0.31 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1276.938 > <PUBCHEM_SHAPE_VOLUME> 307.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016491 (Kaempferol 3-rhamnoside)
