[
  {
    "molid": "mol3936",
    "smiles": "Cc1cc(C)on1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)on1",
        "std_free_energy": -6.9269328117370605,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)o[nH+]1",
        "std_free_energy": 6.494981288909912,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]