[
  {
    "molid": "mol9000",
    "smiles": "O=c1cn[nH]c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1cn[nH]c(=O)[nH]1",
        "std_free_energy": -4.471831321716309,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1cn[n-]c(=O)[nH]1",
        "std_free_energy": -5.34089994430542,
        "relative_population": 0.46431550942869637
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1cn[nH]c(=O)[n-]1",
        "std_free_energy": -5.483880996704102,
        "relative_population": 0.5356844905713036
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1cn[n-]c(=O)[n-]1",
        "std_free_energy": 3.7773308753967285,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]