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Showing structure for FDB016067 (3-Methylellagic acid 8-rhamnoside)
73157208 -OEChem-03232320253D 51 55 0 1 0 0 0 0 0999 V2000 -2.9675 -0.6456 -1.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4114 0.9331 0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6701 0.2215 0.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4483 -2.3945 0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2498 1.0005 -1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -0.9695 0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9238 1.5561 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 3.6329 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 -0.3466 -0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -3.1704 0.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 3.7569 -0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2980 -3.0463 0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 -0.0302 0.4695 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9990 -1.4479 -0.0385 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6140 1.0075 -0.4442 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4958 -1.6484 -0.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1346 0.6930 -0.6602 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2029 -3.0043 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 1.3354 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 0.7931 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 0.4034 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 -0.2066 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 2.1496 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 2.6916 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -1.5629 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 0.1831 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 3.1029 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -1.9899 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 2.5765 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 -0.7488 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -2.5164 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 -2.1051 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4329 -0.2034 -1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 0.0722 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5658 -1.6256 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7486 2.0073 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 -1.6143 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 1.3456 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7114 -3.0992 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 -3.8300 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 -3.1095 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7939 1.1268 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9559 -2.2413 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8495 1.7099 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 4.1633 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 -3.5768 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 4.5162 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8968 -3.9297 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4735 0.1252 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 -1.1607 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8633 0.5503 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 8 24 1 0 0 0 0 8 47 1 0 0 0 0 9 30 1 0 0 0 0 9 33 1 0 0 0 0 10 28 2 0 0 0 0 11 29 2 0 0 0 0 12 32 1 0 0 0 0 12 48 1 0 0 0 0 13 14 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 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 31 2 0 0 0 0 26 30 1 0 0 0 0 27 45 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 46 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 73157208 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 115 126 56 80 74 107 32 100 124 48 109 26 51 69 86 54 113 99 106 60 89 91 58 121 52 96 112 95 72 90 11 120 88 67 83 127 104 14 114 82 63 23 41 123 98 71 45 49 34 22 81 77 43 8 66 59 102 57 24 62 118 30 119 50 21 31 103 85 33 116 36 64 61 110 39 38 46 84 101 122 10 15 47 105 13 79 92 97 73 75 94 35 42 125 3 76 44 2 7 6 20 78 68 16 18 111 12 5 108 37 55 65 4 19 87 9 25 93 117 70 40 53 17 128 28 27 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.56 10 -0.57 11 -0.57 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 19 0.08 2 -0.36 21 0.08 23 0.09 24 0.08 25 0.09 26 0.08 27 -0.15 28 0.63 29 0.63 3 -0.68 30 0.08 31 -0.15 32 0.08 33 0.28 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 47 0.45 48 0.45 5 -0.68 6 -0.23 7 -0.23 8 -0.53 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 donor 1 9 acceptor 6 1 13 14 15 16 17 rings 6 19 20 21 23 24 27 rings 6 22 25 26 30 31 32 rings 6 6 20 21 22 25 28 rings 6 7 20 22 23 26 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <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> 17 > <PUBCHEM_CONFORMER_ID> 045C4A5800000001 > <PUBCHEM_MMFF94_ENERGY> 134.9994 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.537 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18266459802768226002 10838868 158 17173789627960766723 1100329 8 18411417336355869362 11135609 187 18263649631442083868 11578080 2 13552627122553113212 12107183 9 18270973362704298753 12166972 35 17822297838621806350 12422481 6 17131835322107691150 12553582 1 18340189809683897827 12788726 201 18338513023985848768 13140716 1 18411140251267998715 13402501 40 18335421283488860795 13944108 23 16168029556072043429 14117953 113 18199748042706708975 14279260 333 18118960296459738674 14415361 349 17632853114104913742 14790565 3 17472984376935198168 15064986 96 17988100949849314095 15196674 1 18338796827140690961 15320467 1 18339360764789917103 15361156 5 18041006184875091959 15927050 60 17909548699069969708 16087824 20 18339927000894129129 17492 89 18410854360627375946 17909252 39 18342741806289354890 19319366 153 18041277673468394579 19591789 44 18338515368990493091 20028762 73 18272932730346874214 21033650 10 16588582003397975589 21267235 1 18412551998001043081 221490 88 18336547213275604867 22393880 68 18040986333188129081 23559900 14 18412254051962240336 24771293 8 18128520739288803256 3004659 81 18261107486921144752 335352 9 18411981364398582887 338550 245 18335702809609241444 350125 39 18410013225858470488 3680242 22 18335132090128768242 3882209 13 16964316832073756171 4073 2 18114187487964743739 4093350 32 17131839789628286036 44880168 125 17203327758637562926 46194498 28 17676204718884272453 463206 1 18339079401228161163 484989 97 18263375831481597842 5104073 3 18410853300303029201 59755656 215 18410292493300950126 > <PUBCHEM_SHAPE_MULTIPOLES> 608.69 13.53 4.15 0.89 3.94 1.11 0.25 -5.28 2.34 -1.48 -0.34 0.4 -0.08 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1364.428 > <PUBCHEM_SHAPE_VOLUME> 318.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016067 (3-Methylellagic acid 8-rhamnoside)
