[
  {
    "molid": "mol23220",
    "smiles": "O=C(O)c1ccc(-n2c(C(=O)c3ccccc3)n[nH]c2=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(-n2c(C(=O)c3ccccc3)n[nH]c2=O)cc1",
        "std_free_energy": -3.7890350818634033,
        "relative_population": 0.9999991599924335
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1ccc(-n2c(C(=O)c3ccccc3)n[n-]c2=O)cc1",
        "std_free_energy": -7.303857326507568,
        "relative_population": 0.12139225513013051
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(-n2c(C(=O)c3ccccc3)n[nH]c2=O)cc1",
        "std_free_energy": -9.28316879272461,
        "relative_population": 0.8786077448698695
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]