[
  {
    "molid": "mol139",
    "smiles": "CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2",
        "std_free_energy": -2.093942403793335,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C-](CO)c1ccccc1)C2",
        "std_free_energy": 6.649864673614502,
        "relative_population": 0.9952992501500044
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]