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Showing structure for CHEM023833: Cyanidin 3-(3'',6''-dimalonylglucoside)
23724697 -OEChem-03252317223D 69 72 0 1 0 0 0 0 0999 V2000 0.5264 0.6211 0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 0.9908 2.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 3.3584 1.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 -1.6210 1.3489 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 -1.2065 3.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 2.7326 -0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 -1.9642 -0.6392 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2347 0.2921 0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 4.2705 -1.8998 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 -0.7715 3.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4711 0.2183 0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 -0.1590 -1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2921 -1.3285 0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 -0.7060 -3.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2044 3.6839 -2.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 -3.3576 -4.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 4.8184 -2.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 1.0319 2.2936 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4145 2.0435 1.2506 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8983 1.9563 1.0612 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3318 -0.3621 2.0072 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8262 -0.3155 1.7466 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4153 2.8735 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 -1.6626 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 0.6000 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 -1.9935 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -1.3666 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3666 0.6021 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 3.4962 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2874 -1.3612 1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 -1.6492 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -2.3492 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0752 3.2340 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -1.0612 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 0.1748 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9987 -1.6381 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -1.3517 -2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 -3.6775 -1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 -1.0518 2.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9805 -1.3393 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 -1.6868 -3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 -4.0128 -2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8914 4.0122 -2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 -3.0173 -3.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 1.3593 3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 1.9237 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 2.2394 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 -0.8804 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -0.0292 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 2.5846 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 3.9196 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 3.9563 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 -2.0683 2.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -1.1462 3.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 1.6235 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 -0.0830 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 2.1683 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 3.4825 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2664 -1.8654 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -0.3142 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -4.4592 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3870 -0.8185 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -5.0532 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 -0.3927 3.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0025 -0.0515 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3590 -1.5490 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 -1.1163 -4.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 4.1724 -2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 -4.3198 -4.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 52 1 0 0 0 0 4 22 1 0 0 0 0 4 24 1 0 0 0 0 5 21 1 0 0 0 0 5 53 1 0 0 0 0 6 23 1 0 0 0 0 6 29 1 0 0 0 0 7 26 2 0 0 0 0 7 31 1 0 0 0 0 8 25 2 0 0 0 0 9 29 2 0 0 0 0 10 34 1 0 0 0 0 10 64 1 0 0 0 0 11 35 1 0 0 0 0 11 65 1 0 0 0 0 12 35 2 0 0 0 0 13 40 1 0 0 0 0 13 66 1 0 0 0 0 14 41 1 0 0 0 0 14 67 1 0 0 0 0 15 43 1 0 0 0 0 15 68 1 0 0 0 0 16 44 1 0 0 0 0 16 69 1 0 0 0 0 17 43 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 35 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 34 2 0 0 0 0 31 36 2 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 43 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 36 59 1 0 0 0 0 37 41 1 0 0 0 0 37 60 1 0 0 0 0 38 42 2 0 0 0 0 38 61 1 0 0 0 0 39 40 2 0 0 0 0 39 62 1 0 0 0 0 41 44 2 0 0 0 0 42 44 1 0 0 0 0 42 63 1 0 0 0 0 M CHG 1 7 1 M END > <PUBCHEM_COMPOUND_CID> 23724697 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 33 71 38 87 90 45 61 8 81 77 100 59 21 7 60 68 65 99 17 53 57 97 9 73 69 42 34 5 22 36 92 30 98 3 23 74 15 54 18 55 101 49 10 96 24 88 95 13 84 31 79 37 43 93 29 19 66 63 85 86 50 72 78 44 6 62 58 83 91 39 76 40 41 48 75 28 12 11 82 51 46 64 94 26 52 16 67 35 25 47 32 70 20 89 56 80 2 4 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 58 1 -0.56 10 -0.53 11 -0.65 12 -0.57 13 -0.53 14 -0.53 15 -0.65 16 -0.53 17 -0.57 18 0.28 19 0.28 2 -0.43 20 0.28 21 0.28 22 0.56 23 0.28 24 0.09 25 0.66 26 0.85 27 -0.18 28 0.12 29 0.66 3 -0.68 30 0.03 31 0.92 32 0.09 33 0.12 34 0.08 35 0.66 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 0.08 41 0.08 42 -0.15 43 0.66 44 0.08 5 -0.68 52 0.4 53 0.4 54 0.15 59 0.15 6 -0.43 60 0.15 61 0.15 62 0.15 63 0.15 64 0.45 65 0.5 66 0.45 67 0.45 68 0.5 69 0.45 7 -0.87 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 24 1 1 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 donor 1 14 donor 1 15 acceptor 1 16 donor 1 17 acceptor 1 28 anion 1 3 acceptor 1 3 donor 1 33 anion 1 4 acceptor 1 5 acceptor 1 5 donor 1 8 acceptor 1 9 acceptor 3 11 12 35 anion 3 15 17 43 anion 6 1 18 19 20 21 22 rings 6 30 31 34 36 39 40 rings 6 32 37 38 41 42 44 rings 6 7 24 26 27 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <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> 154 > <PUBCHEM_CONFORMER_ID> 016A029900000001 > <PUBCHEM_MMFF94_ENERGY> 123.6516 > <PUBCHEM_FEATURE_SELFOVERLAP> 122.557 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 18058177116074055707 12156800 1 17968955071220238061 12422481 6 18272377511149391256 12608794 3 17987793150363535644 13751561 76 18195243318114346149 14028597 1 16155433889864904791 14114207 22 17489040275158788262 14918310 93 18202009806871335998 15276724 80 18264207075431866120 15444296 8 18041008387760811481 15444296 9 18411706478339748829 15484559 13 17544718302448761324 15775530 1 17981896241638650611 16114785 44 17834069316966091544 18603816 31 16056876966787307806 340366 18 17915464015719041914 4017518 198 16558484079858144038 46939830 39 16153977028494865613 513202 73 18335698330464903450 > <PUBCHEM_SHAPE_MULTIPOLES> 805.72 13.82 5.57 4.17 11.43 3.98 -1.81 1.83 5.85 -4.24 -7.23 -1.19 -0.96 6.83 > <PUBCHEM_SHAPE_SELFOVERLAP> 1744.624 > <PUBCHEM_SHAPE_VOLUME> 433.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023833: Cyanidin 3-(3'',6''-dimalonylglucoside)
