[
  {
    "molid": "mol6727",
    "smiles": "c1ccc(C2=NOC(c3ccccc3)C2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(C2=NO[C@@H](c3ccccc3)C2)cc1",
        "std_free_energy": -6.175512313842773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C2=[NH+]O[C@@H](c3ccccc3)C2)cc1",
        "std_free_energy": 2.487028121948242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -2.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]