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Showing structure for CHEM031477: Pelargonidin 3-rhamnoside
14630624 -OEChem-03252303523D 51 54 0 1 0 0 0 0 0999 V2000 1.4592 1.1459 -0.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 0.1862 1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 2.5991 1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 3.6939 -1.4318 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 0.1885 1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 -1.3898 -0.3516 O 0 3 0 0 0 0 0 0 0 0 0 0 -3.5594 2.9207 1.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5371 0.1749 -1.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 -5.2555 -0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 2.5816 0.6685 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4909 2.4872 -0.8575 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8464 1.4052 1.3242 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0389 2.2745 -1.3078 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4238 1.3003 0.7754 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9490 2.0212 -2.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 0.0327 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 -1.2056 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 0.9765 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 0.7899 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -0.3857 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 -2.2730 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 1.7588 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 -0.5923 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 -3.2668 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -2.2706 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0415 1.5494 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3076 0.3757 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 -4.2715 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 -3.2753 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -4.2760 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 3.5269 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 1.6708 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 1.5023 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 3.1639 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 2.2271 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 1.8474 -3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 2.8664 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 1.1200 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 1.7444 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 4.4259 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 -0.5408 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 1.8795 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 -1.5120 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -3.2713 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 -1.4968 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8176 2.3032 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -5.0450 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -3.2730 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 3.1580 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5445 -0.6874 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -5.8618 0.3998 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 10 1 0 0 0 0 3 39 1 0 0 0 0 4 11 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 41 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 49 1 0 0 0 0 8 27 1 0 0 0 0 8 50 1 0 0 0 0 9 30 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 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 15 38 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 42 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 43 1 0 0 0 0 24 28 1 0 0 0 0 24 44 1 0 0 0 0 25 29 2 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 M CHG 1 6 1 M END > <PUBCHEM_COMPOUND_CID> 14630624 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 51 111 81 48 113 41 54 119 118 59 105 100 78 64 36 91 57 46 30 120 12 19 68 116 82 115 71 34 96 109 101 18 62 112 83 4 38 103 80 40 8 97 87 47 10 31 37 117 92 20 45 70 49 107 98 11 61 110 79 22 58 44 84 3 85 32 24 66 55 74 35 69 27 6 77 21 28 114 88 93 26 89 104 15 39 5 16 7 90 94 53 25 86 72 108 17 67 50 43 106 23 14 52 75 65 13 73 95 63 76 56 42 33 99 29 60 102 9 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 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 -0.15 29 -0.15 3 -0.68 30 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 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 -0.87 7 -0.53 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 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 donor 6 1 10 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> 30 > <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> 41 > <PUBCHEM_CONFORMER_ID> 00DF3EE000000002 > <PUBCHEM_MMFF94_ENERGY> 98.5315 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.216 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18269550543350522137 10721379 63 18199198303798149151 10940486 97 17696473984098574129 11045515 52 17615695033252990670 11578080 2 17753601343812436037 11582403 64 16125804302127640464 11963148 33 18198323243695672199 12156800 1 11570303280682614142 12160290 23 17552380068637318446 12422481 6 17905858441573253946 12788726 201 17396139505190809186 13004483 165 17183629788687631915 13257819 37 18120946258701951479 133893 2 18269009591275144267 13590594 115 17761223115508931257 14415361 192 17244420795573586554 14955137 171 17336220090232377755 15163728 17 18263657301762395245 15439362 3 18337392647328047756 15664445 248 17841439124232451142 15775530 1 18189921793183839995 17980427 23 17628066790139510831 1813 80 17974562494665234907 20554085 129 17915999408597887649 20567600 347 18271804665649413479 21033648 144 17822847701546346989 21033650 10 17844556437429254312 22149856 69 18339940294313302491 22907989 373 17615421684438508247 23366157 5 18337108947843199131 23559900 14 18197485235229499323 23598288 3 17683240640040572138 244849 19 17969524631840549819 4017518 198 18272088332204534238 4409770 3 17760372492666989583 474 4 18334293167373319755 5081480 168 18048590431083464781 5171179 24 17973714784406764701 6443956 14 18124598583253173112 6898599 12 17759246588945559260 9981440 41 18338234993689168451 > <PUBCHEM_SHAPE_MULTIPOLES> 564.56 9.64 5.91 1.62 12.48 6.96 -0.65 -7.56 -1.46 -8.89 -0.57 -1.01 -0.96 -0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 1238.146 > <PUBCHEM_SHAPE_VOLUME> 302 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031477: Pelargonidin 3-rhamnoside
