[
  {
    "molid": "mol29495",
    "smiles": "C[n+]1ccc(O)nc1N",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[n+]1ccc([O-])nc1N",
        "std_free_energy": -6.130612373352051,
        "relative_population": 0.9999434261346538
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1ccc([O-])nc1[NH3+]",
        "std_free_energy": 4.138350009918213,
        "relative_population": 0.05104037431236938
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[n+]1ccc(O)nc1N",
        "std_free_energy": 1.2156007289886475,
        "relative_population": 0.9489596256876306
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]