[
  {
    "molid": "mol11555",
    "smiles": "O=C(O)C1C(=O)NC(=O)C1c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@H]1C(=O)NC(=O)[C@@H]1c1ccccc1",
        "std_free_energy": -2.334890365600586,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H]1C(=O)NC(=O)[C@@H]1c1ccccc1",
        "std_free_energy": -10.53071117401123,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1NC(=O)[C@H](C(=O)[O-])[C-]1c1ccccc1",
        "std_free_energy": -1.2509647607803345,
        "relative_population": 0.10635876951815822
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C([O-])[C@H]1C(=O)[N-]C(=O)[C@@H]1c1ccccc1",
        "std_free_energy": -3.367631196975708,
        "relative_population": 0.8831406138200447
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.92,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]