[
  {
    "molid": "mol11356",
    "smiles": "CC(=O)CC(=O)Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)CC(=O)Nc1ccccc1",
        "std_free_energy": -6.927093029022217,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)[CH-]C(=O)Nc1ccccc1",
        "std_free_energy": 1.1785296201705933,
        "relative_population": 0.9266890885974922
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=O)CC(=O)[N-]c1ccccc1",
        "std_free_energy": 3.895103931427002,
        "relative_population": 0.06125489733974018
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.9399996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]