[
  {
    "molid": "mol8150",
    "smiles": "Cn1c(O)nc2nc(O)cnc2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(O)nc2nc(O)cnc2c1=O",
        "std_free_energy": -4.878783226013184,
        "relative_population": 0.9999986715439528
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(O)nc2nc([O-])cnc2c1=O",
        "std_free_energy": -4.889703273773193,
        "relative_population": 0.3322642524296525
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cn1c([O-])nc2nc(O)cnc2c1=O",
        "std_free_energy": -5.587657451629639,
        "relative_population": 0.6677305816068224
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c([O-])nc2nc([O-])cnc2c1=O",
        "std_free_energy": 4.225355625152588,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.26,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]