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Showing structure for CHEM023832: Cyanidin 3-(3''-malonylglucoside)
102445481 -OEChem-03252317303D 61 64 0 1 0 0 0 0 0999 V2000 -0.0330 2.3530 1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 1.5766 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 0.0769 1.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 4.1997 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -0.4994 -0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 4.8480 0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -1.6251 -0.5207 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.2344 0.3263 -1.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 2.9210 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2638 -0.1971 -0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5941 -0.0388 -1.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7412 -0.7024 -2.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 -4.4545 2.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 -5.6311 0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 1.8149 -0.0612 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2300 3.1900 0.4843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7461 0.7145 0.5471 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7175 3.4058 0.3929 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2627 1.0773 0.4802 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2949 4.7220 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -0.0941 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6841 0.8091 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 -1.4078 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 0.8911 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1012 0.6572 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 0.6745 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -0.5771 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -2.5183 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 1.6857 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4373 -0.8164 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0258 -0.1530 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -2.9735 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 -3.1088 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1271 1.4432 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 0.1940 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -4.0192 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 -4.1546 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 -4.6097 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 1.8341 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 3.2778 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 0.5186 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 3.4190 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 1.0976 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 4.7324 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 5.5792 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 4.1395 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 -0.3469 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 5.6890 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 1.8700 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0579 0.1711 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5288 1.6618 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -1.7924 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 -2.5210 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 -2.7605 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 2.2291 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 -4.6051 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 3.4800 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8915 -0.7194 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1351 0.7680 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -3.9297 3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8004 -5.9133 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 46 1 0 0 0 0 5 17 1 0 0 0 0 5 47 1 0 0 0 0 6 20 1 0 0 0 0 6 48 1 0 0 0 0 7 23 2 0 0 0 0 7 27 1 0 0 0 0 8 22 2 0 0 0 0 9 29 1 0 0 0 0 9 57 1 0 0 0 0 10 31 1 0 0 0 0 10 58 1 0 0 0 0 11 35 1 0 0 0 0 11 59 1 0 0 0 0 12 31 2 0 0 0 0 13 36 1 0 0 0 0 13 60 1 0 0 0 0 14 38 1 0 0 0 0 14 61 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 31 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 52 1 0 0 0 0 32 36 1 0 0 0 0 32 53 1 0 0 0 0 33 37 2 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 56 1 0 0 0 0 M CHG 1 7 1 M END > <PUBCHEM_COMPOUND_CID> 102445481 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 39 37 30 11 2 29 18 15 35 23 13 14 9 10 32 34 33 41 19 31 28 25 38 20 7 22 17 21 40 26 6 5 16 27 24 12 36 8 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.56 10 -0.65 11 -0.53 12 -0.57 13 -0.53 14 -0.53 15 0.28 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.43 20 0.28 21 0.09 22 0.66 23 0.85 24 -0.18 25 0.12 26 0.03 27 0.92 28 0.09 29 0.08 3 -0.36 30 -0.15 31 0.66 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 0.08 37 -0.15 38 0.08 4 -0.68 46 0.4 47 0.4 48 0.4 49 0.15 5 -0.68 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.45 58 0.5 59 0.45 6 -0.68 60 0.45 61 0.45 7 -0.87 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 acceptor 1 13 donor 1 14 donor 1 25 anion 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 9 donor 3 10 12 31 anion 6 1 15 16 17 18 19 rings 6 26 27 29 30 34 35 rings 6 28 32 33 36 37 38 rings 6 7 21 23 24 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 38 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 441 > <PUBCHEM_CONFORMER_ID> 061B31A900000001 > <PUBCHEM_MMFF94_ENERGY> 106.8132 > <PUBCHEM_FEATURE_SELFOVERLAP> 107.003 > <PUBCHEM_SHAPE_FINGERPRINT> 10439779 11 13658423634522185337 10675989 125 17902222322466057753 10864689 126 18411415120463896441 11991303 11 18040721415068433646 12788726 201 18262237845648093706 13150687 139 18334867095490607470 1361 2 18412541037577261465 13692114 37 18342447163028083370 13911987 19 18334300855111669469 14068700 686 18188206482177323037 14767858 380 18409731750723530653 15484559 13 18341316843108640029 15538507 32 18340486767564315949 17980427 23 11963688724105802321 18365409 1 18263367043799643439 19319366 153 18334845100799703575 20587220 46 14755863576000774934 20775438 99 17769347746054995876 21133410 62 18189034483506255135 21344244 181 17989213637661470222 23516275 137 17059237911222408687 23576562 1 18117015462717117388 3103668 31 18118408586177222555 4058900 60 18189620444896889158 4258327 124 17459489899555618132 4409770 3 18336844073063060050 4756261 7 17687426154401311362 5309563 4 18341322289902566029 5912855 24 18054512405301720825 6058803 2 17760649165896345273 86090 222 18201137945331291929 > <PUBCHEM_SHAPE_MULTIPOLES> 699.85 14.93 7.03 1.45 7.8 3.83 0.1 -5.42 -10.6 2.1 3.24 0.12 1.03 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 1522.324 > <PUBCHEM_SHAPE_VOLUME> 375 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023832: Cyanidin 3-(3''-malonylglucoside)
