[
  {
    "molid": "mol8141",
    "smiles": "Cc1nc2c(O)nc(O)nc2n(C)c1=O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1nc2c(O)nc(O)nc2n(C)c1=O",
        "std_free_energy": -6.19012451171875,
        "relative_population": 0.999996583215081
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c([O-])nc(O)nc2n(C)c1=O",
        "std_free_energy": -3.3889923095703125,
        "relative_population": 0.523340498205687
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1nc2c(O)nc([O-])nc2n(C)c1=O",
        "std_free_energy": -3.295456647872925,
        "relative_population": 0.47660909078245
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nc2c([O-])nc([O-])nc2n(C)c1=O",
        "std_free_energy": 6.979992866516113,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]