[
  {
    "molid": "mol4047",
    "smiles": "CCCc1cccnn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCc1cccnn1",
        "std_free_energy": -7.020116806030273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1ccc[nH+]n1",
        "std_free_energy": 0.6687655448913574,
        "relative_population": 0.5105784989658333
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCc1cccn[nH+]1",
        "std_free_energy": 0.711085855960846,
        "relative_population": 0.48942150103416665
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.5899999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.58999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]