[
  {
    "molid": "mol13399",
    "smiles": "Cc1nn(-c2ccccc2)c(O)c1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1nn(-c2ccccc2)c(O)c1C",
        "std_free_energy": -7.399965763092041,
        "relative_population": 0.9999998554747774
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]n(-c2ccccc2)c(O)c1C",
        "std_free_energy": 4.908591270446777,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nn(-c2ccccc2)c([O-])c1C",
        "std_free_energy": 3.8897221088409424,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]