[
  {
    "molid": "mol2454",
    "smiles": "Oc1cccnn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1cccnn1",
        "std_free_energy": -8.237068176269531,
        "relative_population": 0.9999824733349084
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc[nH+]n1",
        "std_free_energy": 12.233926773071289,
        "relative_population": 0.5009798991055694
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cccn[nH+]1",
        "std_free_energy": 12.237846374511719,
        "relative_population": 0.49902010089443066
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cccnn1",
        "std_free_energy": 0.4657352566719055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.460000038147,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]