[
  {
    "molid": "mol7198",
    "smiles": "Cn1ccc(C(C)(C)C)nc1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccc(C(C)(C)C)nc1=O",
        "std_free_energy": -6.840736389160156,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccc(C(C)(C)C)[nH+]c1=O",
        "std_free_energy": 0.2815990447998047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]