[
  {
    "molid": "mol33011",
    "smiles": "O=C(O)CC(CC(=O)O)OC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CC(CC(=O)O)OC(=O)O",
        "std_free_energy": 1.2906633615493774,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CC(CC(=O)[O-])OC(=O)[O-]",
        "std_free_energy": -13.746576309204102,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CC(CC(=O)O)OC(=O)O",
        "std_free_energy": -6.02174186706543,
        "relative_population": 0.36951413140555883
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        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)CC(CC(=O)O)OC(=O)[O-]",
        "std_free_energy": -6.55604362487793,
        "relative_population": 0.630485868594441
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CC(CC(=O)[O-])OC(=O)O",
        "std_free_energy": -10.43081283569336,
        "relative_population": 0.21181490397527095
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])CC(CC(=O)O)OC(=O)[O-]",
        "std_free_energy": -11.744832992553711,
        "relative_population": 0.788185096024729
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]