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        "molfile": "\n  Marvin  01132109082D          \n\n 29 26  0  0  1  0            999 V2000\n    7.3582   -3.7351    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0\n    2.7827   -4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6063   -4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5290   -3.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8600   -3.6769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n    3.1945   -3.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5671   -3.2527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n    1.7387   -3.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2960   -5.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0888   -5.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    5.2368   -3.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2701   -1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5671   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5131   -4.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5900   -3.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7827   -4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6063   -4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5290   -3.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8600   -3.6769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n    3.1945   -3.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5671   -3.2527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n    1.7387   -3.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2960   -5.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0888   -5.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    5.2368   -3.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2701   -1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5671   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5131   -4.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5900   -3.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n 11  7  1  0  0  0  0\n 12 13  1  0  0  0  0\n  7 13  1  6  0  0  0\n  5  6  1  0  0  0  0\n  5 14  1  1  0  0  0\n  3  2  2  0  0  0  0\n  4  2  1  0  0  0  0\n  5  3  1  0  0  0  0\n  6  4  1  0  0  0  0\n  7  5  1  0  0  0  0\n  8  4  2  0  0  0  0\n  9  2  1  0  0  0  0\n 10  3  1  0  0  0  0\n 17 16  2  0  0  0  0\n 18 16  1  0  0  0  0\n 23 16  1  0  0  0  0\n 19 17  1  0  0  0  0\n 24 17  1  0  0  0  0\n 20 18  1  0  0  0  0\n 22 18  2  0  0  0  0\n 19 20  1  0  0  0  0\n 19 28  1  1  0  0  0\n 21 19  1  0  0  0  0\n 25 21  1  0  0  0  0\n 21 27  1  6  0  0  0\n 26 27  1  0  0  0  0\nM  CHG  3   1   2  10  -1  24  -1\nM  STY  2   1 MUL   2 MUL\nM  SCN  1   1 HT \nM  SAL   1 15   2   3   4   5   6   7   8   9  10  11  12  13  14  16  17\nM  SAL   1 11  18  19  20  21  22  23  24  25  26  27  28\nM  SPA   1 13   2   3   4   5   6   7   8   9  10  11  12  13  14\nM  SDI   1  4    1.3187   -5.5527    1.3187   -1.5724\nM  SDI   1  4    5.6901   -1.5724    5.6901   -5.5527\nM  SMT   1 2\nM  SCN  1   2 HT \nM  SAL   2  2  15  29\nM  SPA   2  1  15\nM  SDI   2  4   10.1700   -4.2176   10.1700   -3.3776\nM  SDI   2  4   11.0100   -3.3776   11.0100   -4.2176\nM  SMT   2 2\nM  END",
        "smiles": "C([C@@H]([C@]1([H])C(=C(C(=O)O1)O)[O-])O)O.C([C@@H]([C@]1([H])C(=C(C(=O)O1)O)[O-])O)O.[Ca+2].O.O",
        "formula": "2C6H7O6.Ca.2H2O",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ABSOLUTE",
        "defined_stereo": 4,
        "ez_centers": 0,
        "molecular_weight": "426.3415",
        "optical_activity": "UNSPECIFIED",
        "references": [
          "50a07fee-e63e-4b54-954b-945389d43f87",
          "0775d28c-e59b-4bc4-8a20-24f5743b4198"
        ],
        "stereo_centers": 4
      },
      "unii": "183E4W213W"
    }
  ]
}