[
  {
    "molid": "mol7915",
    "smiles": "CC(C)c1ncnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1ncnc2ccccc12",
        "std_free_energy": -7.733729362487793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1nc[nH+]c2ccccc12",
        "std_free_energy": 1.2260280847549438,
        "relative_population": 0.5529621396837706
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)c1[nH+]cnc2ccccc12",
        "std_free_energy": 1.4386743307113647,
        "relative_population": 0.4470378603162294
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.885,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.75999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]