[
  {
    "molid": "mol30972",
    "smiles": "C#Cc1cc(I)c(O)c(I)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#Cc1cc(I)c(O)c(I)c1",
        "std_free_energy": -2.811608076095581,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C#Cc1cc(I)c([O-])c(I)c1",
        "std_free_energy": -5.208503246307373,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.055,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]