[
  {
    "molid": "mol22576",
    "smiles": "O=C(O)[C@@H](S)[C@H](S)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@@H](S)[C@H](S)C(=O)O",
        "std_free_energy": 0.7601889967918396,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H](S)[C@H](S)C(=O)O",
        "std_free_energy": -8.620040893554688,
        "relative_population": 0.9981200325934672
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H](S)[C@H](S)C(=O)[O-]",
        "std_free_energy": -12.734077453613281,
        "relative_population": 0.9995959827188873
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]