[
  {
    "molid": "mol6927",
    "smiles": "CN1NC(=O)CC1c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1NC(=O)C[C@H]1c1ccccc1",
        "std_free_energy": -6.598154067993164,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1NC(=O)C[C@H]1c1ccccc1",
        "std_free_energy": 1.0741777420043945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]