[
  {
    "molid": "mol4033",
    "smiles": "CCc1ccc(C)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ccc(C)nn1",
        "std_free_energy": -6.324256896972656,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1ccc(C)[nH+]n1",
        "std_free_energy": -0.32746368646621704,
        "relative_population": 0.5099447663890155
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1ccc(C)n[nH+]1",
        "std_free_energy": -0.28767937421798706,
        "relative_population": 0.4900552336109846
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.1700001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]