[
  {
    "molid": "mol11003",
    "smiles": "CC(=O)CC(=O)Nc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)CC(=O)Nc1ccccn1",
        "std_free_energy": -7.054277420043945,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)[CH-]C(=O)Nc1ccccn1",
        "std_free_energy": 1.0627871751785278,
        "relative_population": 0.8406698841890226
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=O)CC(=O)[N-]c1ccccn1",
        "std_free_energy": 2.775514841079712,
        "relative_population": 0.15163425274763895
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]