[
  {
    "molid": "mol29326",
    "smiles": "NC(=O)N1CCCC1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)N1CCC[C@H]1C(=O)O",
        "std_free_energy": -3.001622200012207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)N1CCC[C@H]1C(O)=[OH+]",
        "std_free_energy": 7.3118743896484375,
        "relative_population": 0.3458441841184237
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=[OH+])N1CCC[C@H]1C(=O)O",
        "std_free_energy": 6.6745171546936035,
        "relative_population": 0.6541558158815762
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]