[
  {
    "molid": "mol5061",
    "smiles": "Oc1nc2cc3ccccc3cc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1nc2cc3ccccc3cc2[nH]1",
        "std_free_energy": -7.925039291381836,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Oc1nc2cc3ccccc3cc2[n-]1",
        "std_free_energy": 4.348045349121094,
        "relative_population": 0.6565236593879451
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1nc2cc3ccccc3cc2[nH]1",
        "std_free_energy": 4.995885848999023,
        "relative_population": 0.34347634061205495
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]