[
  {
    "molid": "mol6980",
    "smiles": "CC(=O)Nc1ccncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccncn1",
        "std_free_energy": -7.803664207458496,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccnc[nH+]1",
        "std_free_energy": 1.5031538009643555,
        "relative_population": 0.4874589823986495
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc[nH+]cn1",
        "std_free_energy": 1.4529792070388794,
        "relative_population": 0.5125410176013505
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]