[
  {
    "molid": "mol22565",
    "smiles": "O=C(O)/C=C(\\CC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)/C=C(\\CC(=O)O)C(=O)O",
        "std_free_energy": 2.964374303817749,
        "relative_population": 1.0
      },
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        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])/C=C(\\CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -14.552107810974121,
        "relative_population": 1.0
      },
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        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])/C=C(\\CC(=O)O)C(=O)O",
        "std_free_energy": -5.448827266693115,
        "relative_population": 0.25779317429836224
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        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)/C=C(\\CC(=O)[O-])C(=O)O",
        "std_free_energy": -5.630078315734863,
        "relative_population": 0.3090208228414895
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        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(O)/C=C(\\CC(=O)O)C(=O)[O-]",
        "std_free_energy": -5.967836856842041,
        "relative_population": 0.43318600286014824
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])/C=C(\\CC(=O)O)C(=O)[O-]",
        "std_free_energy": -11.438837051391602,
        "relative_population": 0.22020291483278076
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C(O)/C=C(\\CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.120595932006836,
        "relative_population": 0.43541880673495004
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])/C=C(\\CC(=O)[O-])C(=O)O",
        "std_free_energy": -11.886028289794922,
        "relative_population": 0.3443782784322692
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.88000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.33,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.16,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]