[
  {
    "molid": "mol18101",
    "smiles": "CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccc(O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccc(O)c1O",
        "std_free_energy": -6.6964545249938965,
        "relative_population": 0.9999890152090616
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccc(O)c1[O-]",
        "std_free_energy": -3.3396999835968018,
        "relative_population": 0.65958122292199
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccc([O-])c1O",
        "std_free_energy": -2.6781227588653564,
        "relative_population": 0.34036817459109403
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]