[
  {
    "molid": "mol22623",
    "smiles": "CC1(C)S[C@H](C(=O)O)[C@@H](C(=O)O)S1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)S[C@H](C(=O)[O-])[C@@H](C(=O)O)S1",
        "std_free_energy": -8.64589786529541,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1(C)S[C@H](C(=O)[O-])[C@@H](C(=O)[O-])S1",
        "std_free_energy": -12.346298217773438,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]