[
  {
    "molid": "mol10041",
    "smiles": "O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O",
        "std_free_energy": -4.875093460083008,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=Cc1nc2c(=O)nc[n-]c2[nH]c1=O",
        "std_free_energy": -5.326867580413818,
        "relative_population": 0.5280077223975055
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=Cc1nc2c(=O)nc[nH]c2[n-]c1=O",
        "std_free_energy": -5.214719295501709,
        "relative_population": 0.4719922776024944
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=Cc1nc2c(=O)nc[n-]c2[n-]c1=O",
        "std_free_energy": 4.041061878204346,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.31,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]