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        "molfile": "\n  Marvin  01132102312D          \n\n 27 26  0  0  0  0            999 V2000\n   -0.4606   -2.9357    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0\n    2.3020   -2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3012   -2.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0142   -3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7311   -2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7292   -2.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0129   -1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5876   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5876   -0.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8731   -2.1688    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    1.5860   -3.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5844   -4.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8692   -4.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2982   -4.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3020   -2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3012   -2.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0142   -3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7311   -2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7292   -2.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0129   -1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5876   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5876   -0.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8731   -2.1688    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    1.5860   -3.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5844   -4.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8692   -4.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2982   -4.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  8 10  1  0  0  0  0\n  4  5  2  0  0  0  0\n  3 11  1  0  0  0  0\n 11 12  1  0  0  0  0\n  5  6  1  0  0  0  0\n 12 13  2  0  0  0  0\n  2  3  2  0  0  0  0\n 12 14  1  0  0  0  0\n  6  7  2  0  0  0  0\n  7  2  1  0  0  0  0\n  2  8  1  0  0  0  0\n  3  4  1  0  0  0  0\n  8  9  2  0  0  0  0\n 15 16  2  0  0  0  0\n 20 15  1  0  0  0  0\n 15 21  1  0  0  0  0\n 16 24  1  0  0  0  0\n 16 17  1  0  0  0  0\n 17 18  2  0  0  0  0\n 18 19  1  0  0  0  0\n 19 20  2  0  0  0  0\n 21 23  1  0  0  0  0\n 21 22  2  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  3   1   2  10  -1  23  -1\nM  STY  1   1 MUL\nM  SCN  1   1 HT \nM  SAL   1 15   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16\nM  SAL   1 11  17  18  19  20  21  22  23  24  25  26  27\nM  SPA   1 13   2   3   4   5   6   7   8   9  10  11  12  13  14\nM  SDI   1  4    0.4492   -5.0656    0.4492   -0.5114\nM  SDI   1  4    4.1511   -0.5114    4.1511   -5.0656\nM  SMT   1 2\nM  END",
        "smiles": "CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].[Ca+2]",
        "formula": "2C9H7O4.Ca",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "398.3777",
        "optical_activity": "NONE",
        "references": [
          "7bb9e10a-36d1-41bf-b601-1b743caf27f8",
          "c29e8b78-01c0-4647-9156-9cb07c8ee030"
        ],
        "stereo_centers": 0
      },
      "unii": "WOD7W0DGZS"
    }
  ]
}