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        "molfile": "\n  Marvin  01132109372D          \n\n 29 24  0  0  0  0            999 V2000\n    2.4785   -3.6932    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    3.1981   -3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1981   -2.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9085   -3.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6235   -3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6235   -2.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6235   -4.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8993   -4.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3293   -4.5183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    5.3339   -3.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0489   -3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0489   -2.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7639   -3.6932    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    8.8906   -3.6932    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0\n    2.4785   -3.6932    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    3.1981   -3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1981   -2.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9085   -3.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6235   -3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6235   -2.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6235   -4.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8993   -4.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3293   -4.5183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    5.3339   -3.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0489   -3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0489   -2.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7639   -3.6932    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    8.8906   -3.6932    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0\n    8.8906   -3.6932    0.0000 Ca  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  2  4  1  0  0  0  0\n  4  5  1  0  0  0  0\n  5  6  1  0  0  0  0\n  5  7  1  0  0  0  0\n  7  8  2  0  0  0  0\n  7  9  1  0  0  0  0\n  5 10  1  0  0  0  0\n 10 11  1  0  0  0  0\n 11 12  2  0  0  0  0\n 11 13  1  0  0  0  0\n 15 16  1  0  0  0  0\n 16 17  2  0  0  0  0\n 16 18  1  0  0  0  0\n 18 19  1  0  0  0  0\n 19 20  1  0  0  0  0\n 19 21  1  0  0  0  0\n 19 24  1  0  0  0  0\n 21 22  2  0  0  0  0\n 21 23  1  0  0  0  0\n 24 25  1  0  0  0  0\n 25 26  2  0  0  0  0\n 25 27  1  0  0  0  0\nM  CHG  8   1  -1   9  -1  13  -1  14   2  15  -1  23  -1  27  -1  28   2\nM  CHG  1  29   2\nM  STY  2   1 MUL   2 MUL\nM  SCN  1   1 HT \nM  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  15  16\nM  SAL   1 11  17  18  19  20  21  22  23  24  25  26  27\nM  SPA   1 13   1   2   3   4   5   6   7   8   9  10  11  12  13\nM  SDI   1  4    2.0585   -4.9383    2.0585   -2.0358\nM  SDI   1  4    7.1839   -2.0358    7.1839   -4.9383\nM  SMT   1 2\nM  SCN  1   2 HT \nM  SAL   2  3  14  28  29\nM  SPA   2  1  14\nM  SDI   2  4    8.4706   -4.1132    8.4706   -3.2732\nM  SDI   2  4    9.3106   -3.2732    9.3106   -4.1132\nM  SMT   2 3\nM  END",
        "smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]",
        "formula": "2C6H5O7.3Ca",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "498.434",
        "optical_activity": "NONE",
        "references": [
          "d5bcd0df-583d-485c-b0c6-d913027c7925",
          "8e97873c-00a9-4dc5-a9e0-078db14970d4"
        ],
        "stereo_centers": 0
      },
      "unii": "86117BWO7P"
    }
  ]
}