[
  {
    "molid": "mol4773",
    "smiles": "Cn1c(=O)nc(O)c2nccnc21",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cn1c(=O)nc(O)c2nccnc21",
        "std_free_energy": -5.4904890060424805,
        "relative_population": 0.9999992266989671
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)nc([O-])c2nccnc21",
        "std_free_energy": -5.885512351989746,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]