[
  {
    "molid": "mol31167",
    "smiles": "CC1(C)C(=O)C=C(O)C=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)C(=O)C=C(O)C=C1O",
        "std_free_energy": -3.0019779205322266,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)C(=O)C=C(O)C=C1[O-]",
        "std_free_energy": -3.2540369033813477,
        "relative_population": 0.18472908722660608
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1(C)C(=O)C=C([O-])C=C1O",
        "std_free_energy": -4.738667011260986,
        "relative_population": 0.815270912773394
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1(C)C(=O)C=C([O-])C=C1[O-]",
        "std_free_energy": 6.898261547088623,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.73,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]