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0  0  0  0\n   12.1778   -4.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1142   -3.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6651   -2.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3069   -3.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6541   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1032   -5.8719    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    9.4614   -5.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6201   -5.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4840   -8.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4824   -7.7705    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    9.1992   -9.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0  0  0  0\n  1 11  1  1  0  0  0\n  1 50  1  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  1  0  0  0  0\n 10  3  2  0  0  0  0\n  4  5  2  0  0  0  0\n  5  6  1  0  0  0  0\n  6  7  1  0  0  0  0\n  6  8  2  0  0  0  0\n  8  9  1  0  0  0  0\n  8 10  1  0  0  0  0\n 11 12  1  0  0  0  0\n 12 13  2  0  0  0  0\n 14 12  1  0  0  0  0\n 15 14  2  0  0  0  0\n 16 15  1  0  0  0  0\n 17 16  1  0  0  0  0\n 16 49  2  0  0  0  0\n 18 17  2  0  0  0  0\n 19 18  1  0  0  0  0\n 19 20  1  0  0  0  0\n 21 19  2  0  0  0  0\n 22 21  1  0  0  0  0\n 49 21  1  0  0  0  0\n 23 22  1  6  0  0  0\n 23 24  1  0  0  0  0\n 23 32  1  0  0  0  0\n 24 25  1  0  0  0  0\n 31 24  2  0  0  0  0\n 25 26  2  0  0  0  0\n 26 27  1  0  0  0  0\n 27 28  1  0  0  0  0\n 27 29  2  0  0  0  0\n 29 30  1  0  0  0  0\n 29 31  1  0  0  0  0\n 32 33  1  1  0  0  0\n 32 49  1  0  0  0  0\n 34 33  2  0  0  0  0\n 33 35  1  0  0  0  0\n 36 35  1  6  0  0  0\n 36 37  1  0  0  0  0\n 36 46  1  0  0  0  0\n 37 38  1  0  0  0  0\n 38 39  1  0  0  0  0\n 45 38  2  0  0  0  0\n 39 40  2  0  0  0  0\n 40 41  1  0  0  0  0\n 41 42  1  0  0  0  0\n 41 43  2  0  0  0  0\n 43 44  1  0  0  0  0\n 43 45  1  0  0  0  0\n 46 47  1  0  0  0  0\n 46 48  2  0  0  0  0\n 51 50  1  0  0  0  0\n 50 52  2  0  0  0  0\nM  CHG  2  47  -1  51  -1\nM  END",
          "smiles": "c1cc(c(cc1C[C@H](C(=O)[O-])OC(=O)/C=C/c2ccc(c3c2[C@@H]([C@@H](c4ccc(c(c4)O)O)O3)C(=O)O[C@H](Cc5ccc(c(c5)O)O)C(=O)[O-])O)O)O",
          "formula": "C36H28O16",
          "atropisomerism": "No",
          "charge": -2,
          "count": 1,
          "stereochemistry": "ABSOLUTE",
          "count_amount": {
            "type": "MOL RATIO",
            "average": 1,
            "units": "MOL RATIO",
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          "defined_stereo": 4,
          "ez_centers": 1,
          "molecular_weight": "716.5993",
          "optical_activity": "UNSPECIFIED",
          "stereo_centers": 4
        }
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      "definition_level": "COMPLETE",
      "uuid": "160c6ca3-0b6e-443e-993d-4ae65ffa51f3",
      "version": "13",
      "structure": {
        "id": "713e5706-df4c-491e-973a-dd8fc9ad950b",
        "molfile": "\n  Marvin  01132105522D          \n\n 53 56  0  0  1  0            999 V2000\n    8.4824   -7.7705    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    8.4840   -8.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1992   -9.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7703   -9.0093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n    7.7717   -9.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4869  -10.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2006   -9.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.9158  -10.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6296   -9.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.9173  -11.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6326  -11.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2036  -11.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4884  -11.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0550   -8.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0535   -7.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7673   -7.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3383   -7.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3369   -6.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6216   -6.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6201   -5.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9049   -4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0750   -4.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8953   -3.9944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n    6.3065   -3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1315   -3.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5428   -2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1290   -1.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5402   -1.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3040   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8902   -1.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8928   -2.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2322   -4.7475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n    7.0396   -4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5905   -4.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3977   -4.4736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n    8.9487   -3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.7560   -4.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3069   -3.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1142   -3.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6651   -2.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.3705   -4.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.1778   -4.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8196   -4.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0123   -4.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6541   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1032   -5.8719    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    9.4614   -5.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2959   -5.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1912   -5.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4760   -4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1927   -6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9079   -6.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4879   -6.6390    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0  0  0  0\n  2  3  2  0  0  0  0\n  4  2  1  1  0  0  0\n  4  5  1  0  0  0  0\n  5  6  1  0  0  0  0\n  7  6  1  0  0  0  0\n  8  7  2  0  0  0  0\n  8  9  1  0  0  0  0\n 10  8  1  0  0  0  0\n 10 11  1  0  0  0  0\n 12 10  2  0  0  0  0\n 13 12  1  0  0  0  0\n  6 13  2  0  0  0  0\n  4 14  1  0  0  0  0\n 14 15  1  0  0  0  0\n 15 16  2  0  0  0  0\n 17 15  1  0  0  0  0\n 18 17  2  0  0  0  0\n 19 18  1  0  0  0  0\n 19 20  1  0  0  0  0\n 20 21  2  0  0  0  0\n 22 21  1  0  0  0  0\n 23 22  1  0  0  0  0\n 23 24  1  6  0  0  0\n 24 25  2  0  0  0  0\n 25 26  1  0  0  0  0\n 26 27  2  0  0  0  0\n 27 28  1  0  0  0  0\n 27 29  1  0  0  0  0\n 29 30  1  0  0  0  0\n 29 31  2  0  0  0  0\n 31 24  1  0  0  0  0\n 20 32  1  0  0  0  0\n 23 32  1  0  0  0  0\n 32 33  1  1  0  0  0\n 33 34  1  0  0  0  0\n 35 34  1  6  0  0  0\n 35 36  1  0  0  0  0\n 36 37  1  0  0  0  0\n 38 37  1  0  0  0  0\n 39 38  2  0  0  0  0\n 39 40  1  0  0  0  0\n 41 39  1  0  0  0  0\n 41 42  1  0  0  0  0\n 43 41  2  0  0  0  0\n 44 43  1  0  0  0  0\n 37 44  2  0  0  0  0\n 35 45  1  0  0  0  0\n 45 46  1  0  0  0  0\n 45 47  2  0  0  0  0\n 48 33  2  0  0  0  0\n 21 49  1  0  0  0  0\n 49 50  1  0  0  0  0\n 49 51  2  0  0  0  0\n 51 52  1  0  0  0  0\n 52 19  2  0  0  0  0\nM  CHG  3   1  -1  46  -1  53   2\nM  END",
        "smiles": "c1cc(c(cc1C[C@H](C(=O)[O-])OC(=O)/C=C/c2ccc(c3c2[C@@H]([C@@H](c4ccc(c(c4)O)O)O3)C(=O)O[C@H](Cc5ccc(c(c5)O)O)C(=O)[O-])O)O)O.[Mg+2]",
        "formula": "C36H28O16.Mg",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ABSOLUTE",
        "defined_stereo": 4,
        "ez_centers": 1,
        "molecular_weight": "740.9044",
        "optical_activity": "UNSPECIFIED",
        "references": [
          "d5ebf684-4b4e-49e2-ab13-38a26e1da5a7",
          "38532ae4-4824-4dcf-8525-4ffe896c30ef"
        ],
        "stereo_centers": 4
      },
      "unii": "8V4R1E4C5Y"
    }
  ]
}