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Showing structure for CHEM041622: Isopeonidin 3-arabinoside
131753198 -OEChem-03252319353D 52 55 0 1 0 0 0 0 0999 V2000 -0.4328 2.9940 0.4012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 1.0114 -0.8591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 3.0079 -2.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1276 2.0025 1.3619 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 5.5730 1.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 -1.8750 0.1332 O 0 3 0 0 0 0 0 0 0 0 0 0 4.6008 1.9085 -0.6167 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 -2.3259 0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 -3.4377 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 -2.3817 -2.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5808 3.2283 -0.6168 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5069 1.8895 0.0876 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3556 3.9797 -0.0996 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0090 1.6875 0.2588 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6780 4.9352 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 0.3179 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 -1.1228 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 0.8565 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 0.0571 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 -1.2913 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -1.7309 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 0.6001 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 -2.0915 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 -1.7733 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -2.2607 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 -0.2023 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3148 -1.5464 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8269 -2.3457 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 -2.8327 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 -2.8754 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 -3.9557 1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 3.7650 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 1.0814 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 4.5215 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 1.1391 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 4.4039 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 5.7012 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 3.8785 -2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 1.1438 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 6.1791 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 1.8911 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8877 -3.1372 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 -1.3720 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 -2.2309 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 0.2191 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 -3.2236 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 2.0930 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2010 -1.7873 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 -1.9681 -2.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9048 -4.3636 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 -4.7849 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 -3.1660 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 38 1 0 0 0 0 4 12 1 0 0 0 0 4 39 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 17 2 0 0 0 0 6 20 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 27 1 0 0 0 0 8 48 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 28 1 0 0 0 0 10 49 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 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 46 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 CHG 1 6 1 M END > <PUBCHEM_COMPOUND_CID> 131753198 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 84 66 97 30 81 33 54 67 83 65 27 88 47 85 45 55 78 43 13 37 74 59 93 69 46 68 63 40 98 22 61 96 60 50 62 4 77 87 34 10 58 23 94 99 35 18 44 95 75 86 21 73 90 31 9 14 38 70 52 24 32 53 91 72 64 89 92 80 11 16 76 19 15 17 48 1 82 71 56 41 8 20 25 12 100 3 26 6 57 79 28 7 5 39 29 49 36 42 51 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.09 17 0.85 18 -0.18 19 0.03 2 -0.36 20 0.92 21 0.09 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.68 30 0.08 31 0.28 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 48 0.45 49 0.45 5 -0.68 6 -0.87 7 -0.53 8 -0.53 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 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 7 donor 1 8 donor 1 9 acceptor 5 1 11 12 13 14 rings 6 19 20 22 23 26 27 rings 6 21 24 25 28 29 30 rings 6 6 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 45 > <PUBCHEM_CONFORMER_ID> 07DA64EE00000002 > <PUBCHEM_MMFF94_ENERGY> 107.2898 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.279 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18408887309768751758 10411042 1 18338237192623213867 10670039 82 18191041182479249204 1100329 8 18410295822154266557 11045515 52 18263639744157927431 11115154 58 18198035145789038871 11578080 2 17416946465376021426 12107183 9 17758670054443006706 12160290 23 18044968725469951709 12422481 6 18057069980779642227 12788726 201 18336812109657843795 13004483 165 18339921631451649642 13134695 92 18123187071968383047 13140716 1 18411423920593319264 13540713 5 18113910325873598422 13583140 156 17314797287054347632 13690498 29 18270418134996788742 13757389 114 18050027505982796660 138480 1 16032111166586269185 140371 6 17970356034287421174 14363568 33 17906173206577496905 14866123 147 18191300477506559402 15042514 8 18410299094655010937 15347590 135 18117267272064180986 15420108 30 17402879034600748112 15927050 60 17977384923971523058 17138139 8 17765950045273125373 1813 80 18055934305041833271 19301679 30 18411146830905922626 19319366 153 17478888286404314017 21049683 271 17683814576251070917 21120745 212 18337973262809291476 21236236 1 18410852140730826518 21641784 216 18042701661442925500 21703447 108 18338504357527835450 23558518 356 18187091637489938938 23929065 36 18125410117429358082 25147074 1 18114186316140304662 283562 15 18333730238937465850 38695281 34 17689151214797900472 4409770 3 18262232223603831423 5104073 3 18337943525204586658 5171179 24 17986657375994849297 6004065 56 17906445876782476491 7164475 11 18409731781394820110 79837 15 18123754153664421272 9981440 41 17833554496406049033 > <PUBCHEM_SHAPE_MULTIPOLES> 579.27 10.18 6.86 1.32 13.89 8.14 -0.23 -9.69 1.05 -9.28 2.42 -1.56 0.01 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 1270.637 > <PUBCHEM_SHAPE_VOLUME> 312 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041622: Isopeonidin 3-arabinoside
