[
  {
    "molid": "mol8140",
    "smiles": "Cc1nc2c(=O)n(C)c(O)nc2nc1O",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "Cc1nc2c(=O)n(C)c(O)nc2nc1O",
        "std_free_energy": -5.052426815032959,
        "relative_population": 0.9999961718259722
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)n(C)c(O)nc2nc1[O-]",
        "std_free_energy": -3.76523756980896,
        "relative_population": 0.1271657397964008
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)n(C)c([O-])nc2nc1O",
        "std_free_energy": -5.691484451293945,
        "relative_population": 0.872827685978056
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nc2c(=O)n(C)c([O-])nc2nc1[O-]",
        "std_free_energy": 6.149608135223389,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.42,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]