[
  {
    "molid": "mol7843",
    "smiles": "CC(C)(C)c1ncnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1ncnc2ccccc12",
        "std_free_energy": -7.636361122131348,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1nc[nH+]c2ccccc12",
        "std_free_energy": 1.4072461128234863,
        "relative_population": 0.5529276619373164
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)c1[nH+]cnc2ccccc12",
        "std_free_energy": 1.6197528839111328,
        "relative_population": 0.4470723380626836
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.34000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]