[
  {
    "molid": "mol1940",
    "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS",
        "std_free_energy": -6.9432268142700195,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[S-]",
        "std_free_energy": -1.568190574645996,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]