[
  {
    "molid": "mol25577",
    "smiles": "Cn1nc(-c2ccccc2)c(O)c1-c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nc(-c2ccccc2)c(O)c1-c1ccccc1",
        "std_free_energy": -6.320143699645996,
        "relative_population": 0.9999998689181254
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1[nH+]c(-c2ccccc2)c(O)c1-c1ccccc1",
        "std_free_energy": 4.273481369018555,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nc(-c2ccccc2)c([O-])c1-c1ccccc1",
        "std_free_energy": -0.08639740943908691,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]