[
  {
    "molid": "mol4393",
    "smiles": "Nc1cc(N)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(N)c2ccccc2n1",
        "std_free_energy": -3.9654126167297363,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])nc2ccccc12",
        "std_free_energy": -9.319869995117188,
        "relative_population": 0.2356550582771116
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])c2ccccc2n1",
        "std_free_energy": -9.81631851196289,
        "relative_population": 0.38715209849958204
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(N)c2ccccc2[nH+]1",
        "std_free_energy": -9.790257453918457,
        "relative_population": 0.37719284322330626
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.4499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]