[
  {
    "molid": "mol20535",
    "smiles": "Nc1ccc(C(=O)O)c(N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(C(=O)O)c(N)c1",
        "std_free_energy": -5.520620346069336,
        "relative_population": 0.17231621965896118
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc(C(=O)[O-])c([NH3+])c1",
        "std_free_energy": -6.962886810302734,
        "relative_population": 0.7289446035577531
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1cc([NH3+])ccc1C(=O)[O-]",
        "std_free_energy": -4.963770866394043,
        "relative_population": 0.0987391767832857
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(C(=O)[O-])c(N)c1",
        "std_free_energy": -8.551915168762207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]