[
  {
    "molid": "mol4606",
    "smiles": "CC(C)(C)C1NC=Nc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)[C@H]1NC=Nc2ccccc21",
        "std_free_energy": -3.826385974884033,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)[C@H]1[N-]C=Nc2ccccc21",
        "std_free_energy": 8.531432151794434,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]