[
  {
    "molid": "mol22760",
    "smiles": "Nc1cc(C(=O)O)ccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(C(=O)O)ccc1C(=O)O",
        "std_free_energy": -2.679701566696167,
        "relative_population": 0.893762186853276
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]c1cc(C(=O)O)ccc1C(=O)[O-]",
        "std_free_energy": -0.42577630281448364,
        "relative_population": 0.09383279911935159
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(C(=O)O)ccc1C(=O)[O-]",
        "std_free_energy": -9.147871017456055,
        "relative_population": 0.3508448238259182
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1cc(C(=O)[O-])ccc1C(=O)O",
        "std_free_energy": -9.747784614562988,
        "relative_population": 0.6392257161755758
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]