[
  {
    "molid": "mol16048",
    "smiles": "Cc1nc(O)n[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(O)n[nH]1",
        "std_free_energy": -6.925999641418457,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc([O-])n[nH]1",
        "std_free_energy": -0.8395692110061646,
        "relative_population": 0.7532706078622243
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1nc(O)n[n-]1",
        "std_free_energy": 0.2765631675720215,
        "relative_population": 0.24672939213777567
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.4300003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]