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        "molfile": "\n  Marvin  01132105222D          \n\n 17 14  0  0  0  0            999 V2000\n    3.2487   -6.0444    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0\n    9.8683   -6.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1671   -5.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2819   -4.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4399   -6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7076   -5.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5392   -6.2106    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    6.9986   -6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2741   -5.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8683   -6.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1671   -5.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2819   -4.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4399   -6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7076   -5.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5392   -6.2106    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    6.9986   -6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2741   -5.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0  0  0  0\n  3  5  2  0  0  0  0\n  5  6  1  0  0  0  0\n  6  8  2  0  0  0  0\n  8  9  1  0  0  0  0\n  7  9  1  0  0  0  0\n  4  9  2  0  0  0  0\n 10 11  1  0  0  0  0\n 11 13  2  0  0  0  0\n 12 17  2  0  0  0  0\n 13 14  1  0  0  0  0\n 14 16  2  0  0  0  0\n 15 17  1  0  0  0  0\n 16 17  1  0  0  0  0\nM  CHG  3   1   2   7  -1  15  -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  1  17\nM  SPA   1  8   2   3   4   5   6   7   8   9\nM  SDI   1  4    5.1192   -6.6618    5.1192   -4.5519\nM  SDI   1  4   10.2883   -4.5519   10.2883   -6.6618\nM  SMT   1 2\nM  END",
        "smiles": "C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[Ca+2]",
        "formula": "2C6H7O2.Ca",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 4,
        "molecular_weight": "262.3156",
        "optical_activity": "NONE",
        "references": [
          "e2341695-a6ec-439c-accc-284579319a86",
          "23d14af2-675b-49d1-a842-044fe5142074"
        ],
        "stereo_centers": 0
      },
      "unii": "2P47R6817F"
    }
  ]
}