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          "molfile": "\n  Marvin  01132103322D          \n\n 30 29  0  0  0  0            999 V2000\n   17.1638   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.4560   -5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.7385   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.0211   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.3036   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.5910   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.8542   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.1561   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.4386   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7067   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0086   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2717   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5590   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8610   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1435   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4261   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7135   -5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9960   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9960   -4.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2639   -5.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5660   -5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  3  0  0\n    3.5660   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8485   -5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8485   -6.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1164   -5.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3991   -5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  3  0  0\n    1.3991   -6.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7009   -5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5401   -6.1407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    0.7009   -4.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  1  0  0  0  0\n  4  5  1  0  0  0  0\n  5  6  1  0  0  0  0\n  6  7  1  0  0  0  0\n  7  8  1  0  0  0  0\n  8  9  1  0  0  0  0\n  9 10  1  0  0  0  0\n 10 11  1  0  0  0  0\n 11 12  1  0  0  0  0\n 12 13  1  0  0  0  0\n 13 14  1  0  0  0  0\n 14 15  1  0  0  0  0\n 15 16  1  0  0  0  0\n 16 17  1  0  0  0  0\n 17 18  1  0  0  0  0\n 19 18  2  0  0  0  0\n 18 20  1  0  0  0  0\n 20 21  1  0  0  0  0\n 22 21  1  0  0  0  0\n 21 23  1  0  0  0  0\n 24 23  2  0  0  0  0\n 25 23  1  0  0  0  0\n 26 25  1  0  0  0  0\n 27 26  1  0  0  0  0\n 28 26  1  0  0  0  0\n 29 28  1  0  0  0  0\n 30 28  2  0  0  0  0\nM  CHG  1  29  -1\nM  END",
          "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-]",
          "formula": "C24H43O6",
          "atropisomerism": "No",
          "charge": -1,
          "count": 2,
          "stereochemistry": "MIXED",
          "count_amount": {
            "type": "MOL RATIO",
            "average": 2,
            "units": "MOL RATIO",
            "uuid": "99fef49a-d403-4bd5-89c0-6cead9c33f8c"
          },
          "defined_stereo": 0,
          "ez_centers": 0,
          "molecular_weight": "427.5955",
          "optical_activity": "UNSPECIFIED",
          "stereo_centers": 2
        }
      ],
      "definition_level": "COMPLETE",
      "uuid": "57e157f3-d0c2-44e0-991e-04364c9a1b53",
      "version": "9",
      "structure": {
        "id": "c3a9d5e4-db3c-4dff-9fc6-9a1950e3dbc8",
        "molfile": "\n  Marvin  01132110072D          \n\n 61 58  0  0  0  0            999 V2000\n   -2.5058   -1.8335    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0\n    2.8485   -5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1164   -5.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3991   -5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7009   -5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5401   -6.1407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    0.7009   -4.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3991   -6.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5660   -5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2639   -5.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9960   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9960   -4.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7135   -5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4261   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1435   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8610   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5590   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2717   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0086   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7067   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.4386   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.1561   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.8542   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.5910   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.3036   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.0211   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.7385   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.4560   -5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.1638   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5660   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8485   -6.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8485   -5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1164   -5.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3991   -5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7009   -5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5401   -6.1407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    0.7009   -4.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3991   -6.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5660   -5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2639   -5.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9960   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9960   -4.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7135   -5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4261   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1435   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8610   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.5590   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2717   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0086   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7067   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.4386   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.1561   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.8542   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.5910   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.3036   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.0211   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.7385   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.4560   -5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.1638   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5660   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8485   -6.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  3  2  1  0  0  0  0\n  4  3  1  0  0  0  0\n  5  4  1  0  0  0  0\n  6  5  1  0  0  0  0\n  7  5  2  0  0  0  0\n  8  4  1  0  0  0  0\n  9  2  1  0  0  0  0\n 10  9  1  0  0  0  0\n 11 10  1  0  0  0  0\n 12 11  2  0  0  0  0\n 13 11  1  0  0  0  0\n 14 13  1  0  0  0  0\n 15 14  1  0  0  0  0\n 16 15  1  0  0  0  0\n 17 16  1  0  0  0  0\n 18 17  1  0  0  0  0\n 19 18  1  0  0  0  0\n 20 19  1  0  0  0  0\n 21 20  1  0  0  0  0\n 22 21  1  0  0  0  0\n 23 22  1  0  0  0  0\n 24 23  1  0  0  0  0\n 25 24  1  0  0  0  0\n 26 25  1  0  0  0  0\n 27 26  1  0  0  0  0\n 28 27  1  0  0  0  0\n 29 28  1  0  0  0  0\n 30  9  1  0  0  0  0\n 31  2  2  0  0  0  0\n 33 32  1  0  0  0  0\n 39 32  1  0  0  0  0\n 61 32  2  0  0  0  0\n 34 33  1  0  0  0  0\n 35 34  1  0  0  0  0\n 38 34  1  0  0  0  0\n 36 35  1  0  0  0  0\n 37 35  2  0  0  0  0\n 40 39  1  0  0  0  0\n 60 39  1  0  0  0  0\n 41 40  1  0  0  0  0\n 42 41  2  0  0  0  0\n 43 41  1  0  0  0  0\n 44 43  1  0  0  0  0\n 45 44  1  0  0  0  0\n 46 45  1  0  0  0  0\n 47 46  1  0  0  0  0\n 48 47  1  0  0  0  0\n 49 48  1  0  0  0  0\n 50 49  1  0  0  0  0\n 51 50  1  0  0  0  0\n 52 51  1  0  0  0  0\n 53 52  1  0  0  0  0\n 54 53  1  0  0  0  0\n 55 54  1  0  0  0  0\n 56 55  1  0  0  0  0\n 57 56  1  0  0  0  0\n 58 57  1  0  0  0  0\n 59 58  1  0  0  0  0\nM  CHG  3   1   2   6  -1  36  -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 15  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31\nM  SAL   1 15  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46\nM  SAL   1 15  47  48  49  50  51  52  53  54  55  56  57  58  59  60  61\nM  SPA   1 15   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16\nM  SPA   1 15  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31\nM  SDI   1  4   -0.9601   -7.2006   -0.9601   -3.9610\nM  SDI   1  4   17.5838   -3.9610   17.5838   -7.2006\nM  SMT   1 2\nM  END",
        "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Ca+2]",
        "formula": "2C24H43O6.Ca",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "MIXED",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "895.2691",
        "optical_activity": "UNSPECIFIED",
        "references": [
          "67ce13ed-2a65-47d6-a416-3839a45d541c",
          "24429cd7-a74d-4cbb-a3db-1468b4f20d36"
        ],
        "stereo_centers": 4
      },
      "unii": "30MXH4012A"
    }
  ]
}