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Showing structure for FDB017304 (Peonidin 3-arabinoside)
131752294 -OEChem-03242309523D 52 55 0 1 0 0 0 0 0999 V2000 -0.7244 -2.1711 0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 -0.8295 -1.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4015 -0.9144 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 -4.1087 -1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 -3.6301 2.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 1.4107 0.6351 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5283 -1.9618 -1.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 3.1478 -1.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 1.3341 1.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 3.3726 1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 -2.2478 -0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0422 -2.6878 -1.2822 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0900 -2.2489 1.0703 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6976 -2.1513 -0.8152 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2320 -3.5148 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -0.3069 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 0.9078 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9023 -0.8661 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 -0.3087 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 0.8085 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 1.5566 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 -0.8713 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 1.3598 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 2.0548 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 1.6696 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5074 -0.3170 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 0.7967 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 2.6657 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 2.2808 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 2.7788 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 2.9920 -2.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8682 -2.8747 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 -2.3069 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 -1.3742 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 -2.8227 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 -3.4691 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 -4.4091 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -0.6297 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 -4.3661 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 -4.4399 2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 -1.7440 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 2.2284 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 1.9512 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 1.2828 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 -0.7536 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.3612 2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4703 -2.2008 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2780 0.8201 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 3.3599 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 3.4275 -3.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 3.5502 -2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 1.9358 -3.1356 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 28 1 0 0 0 0 8 31 1 0 0 0 0 9 27 1 0 0 0 0 9 48 1 0 0 0 0 10 30 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> 131752294 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 84 85 80 87 22 105 100 71 94 58 88 72 73 86 61 20 34 49 63 106 66 81 57 50 98 95 89 32 74 44 65 56 54 101 91 96 43 92 83 67 53 70 5 46 69 75 59 78 35 111 107 42 110 108 104 90 102 51 26 62 40 93 37 18 79 55 103 12 10 41 7 97 1 19 36 25 45 47 82 27 76 99 38 24 21 11 60 16 68 109 14 3 48 8 64 39 6 4 30 33 52 13 15 23 17 29 9 28 77 31 > <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 -0.36 9 -0.53 > <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 acceptor 1 9 donor 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> 85 > <PUBCHEM_CONFORMER_ID> 07DA616600000002 > <PUBCHEM_MMFF94_ENERGY> 106.9533 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.275 > <PUBCHEM_SHAPE_FINGERPRINT> 10688039 33 18191025814157517211 11578080 2 16772932839711834154 11582403 64 16953914463952637389 11991303 11 18188498973217484207 12160290 23 18337374007486234577 12422481 6 18053701111490412707 12553582 1 17981058710373771438 12643181 29 18127137377884400326 12788726 201 18338218458017567003 13135754 10 18263664968215838323 13540713 4 18201446865929303398 13583140 156 17749107738817316096 15324884 4 17754473260686356765 15463212 79 18115294575677627937 20600515 1 17533769674775090014 21033648 144 18271799070088216556 21049683 118 18125136278482727937 22182313 1 17989214754885132220 23559900 14 18058447600625264006 283562 15 18267292300310595122 3380486 145 18056762259162729447 350125 39 18056756757763466480 4015057 19 17774426197512527440 4058900 60 17834408821119740128 4258327 124 18187369856744848612 4340502 62 18055930801087205721 4409770 3 18270102617517978087 469060 322 17676209065612319053 5104073 3 18271230674479494672 59755656 520 18268150859782783036 81228 2 18336269040901806861 9981440 41 17631431424611923414 > <PUBCHEM_SHAPE_MULTIPOLES> 579.27 9.93 5.03 1.98 17.09 2.2 0.17 -2.63 -1.75 -8.64 -0.3 -1.8 -0.14 2.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 1271.781 > <PUBCHEM_SHAPE_VOLUME> 311.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017304 (Peonidin 3-arabinoside)
