[
  {
    "molid": "mol21839",
    "smiles": "O=C(O)C=CC(=O)c1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C=CC(=O)c1ccc[nH+]c1",
        "std_free_energy": -5.70627498626709,
        "relative_population": 0.8583554731432109
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)C=CC(=O)c1cccnc1",
        "std_free_energy": -3.9045772552490234,
        "relative_population": 0.1416445268567892
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C=CC(=O)c1cccnc1",
        "std_free_energy": -11.500782012939453,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]