[
  {
    "molid": "mol8594",
    "smiles": "COC(=O)[C@@H](N)Cc1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@@H](N)Cc1ccc(O)cc1",
        "std_free_energy": -4.227955341339111,
        "relative_population": 0.9570049118876758
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1",
        "std_free_energy": -7.465524196624756,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@@H](N)Cc1ccc([O-])cc1",
        "std_free_energy": 1.3195185661315918,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]