[
  {
    "molid": "mol5191",
    "smiles": "CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](O)c1ccccc1)C2",
        "std_free_energy": -2.7529709339141846,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](O)c1ccccc1)C2",
        "std_free_energy": -9.397591590881348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6099997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]