[
  {
    "molid": "mol12170",
    "smiles": "NC(=O)C1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)[C@@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1",
        "std_free_energy": -4.79713773727417,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)[C-]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1",
        "std_free_energy": -1.5563160181045532,
        "relative_population": 0.30534620051717193
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]C(=O)[C@@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1",
        "std_free_energy": -1.203756332397461,
        "relative_population": 0.2146237576736432
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NC(=O)[C@@H]1C(=O)[N-]C(=O)C1(c1ccccc1)c1ccccc1",
        "std_free_energy": -2.008718490600586,
        "relative_population": 0.4800300418091848
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]