[
  {
    "molid": "mol12046",
    "smiles": "C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1",
        "std_free_energy": -6.925379753112793,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1C[C-]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1",
        "std_free_energy": 6.004398345947266,
        "relative_population": 0.14858623048857858
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)[N-]C(=O)C2)C(=O)[C@@H](C)C1",
        "std_free_energy": 4.520101547241211,
        "relative_population": 0.6555419283718164
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "C[C-]1C[C@H](C)C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O",
        "std_free_energy": 5.965099334716797,
        "relative_population": 0.1545417795586026
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]