[
  {
    "molid": "mol11294",
    "smiles": "O=C(O)c1nnn(-c2ccccc2)c1C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)c1nnn(-c2ccccc2)c1C(=O)O",
        "std_free_energy": -0.8040480613708496,
        "relative_population": 0.999998812676701
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1nnn(-c2ccccc2)c1C(=O)[O-]",
        "std_free_energy": -9.671420097351074,
        "relative_population": 0.4430762166045193
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1nnn(-c2ccccc2)c1C(=O)O",
        "std_free_energy": -9.900106430053711,
        "relative_population": 0.5569236374901462
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nnn(-c2ccccc2)c1C(=O)[O-]",
        "std_free_energy": -13.939170837402344,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.93,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]