[
  {
    "molid": "mol21692",
    "smiles": "Oc1cc(O)n2ncc(-c3ccccc3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1cc(O)n2ncc(-c3ccccc3)c2n1",
        "std_free_energy": -7.552741050720215,
        "relative_population": 0.9999998420588573
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc(O)nc2c(-c3ccccc3)cnn12",
        "std_free_energy": -2.5673859119415283,
        "relative_population": 0.3061749287067594
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1cc(O)n2ncc(-c3ccccc3)c2n1",
        "std_free_energy": -3.385420083999634,
        "relative_population": 0.6938048833829495
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]