[
  {
    "molid": "mol9551",
    "smiles": "CC1CC=C(O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1CC=C(O)C1=O",
        "std_free_energy": -5.239718437194824,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H]1CC=C([O-])C1=O",
        "std_free_energy": -2.119584083557129,
        "relative_population": 0.6160538012248592
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@H]1[CH-]C=C(O)C1=O",
        "std_free_energy": -1.6440871953964233,
        "relative_population": 0.38292433511222157
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]