[
  {
    "molid": "mol22312",
    "smiles": "NC(=O)CC(S)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)C[C@@H](S)C(=O)O",
        "std_free_energy": -2.6730308532714844,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC(=O)C[C@@H](S)C(=O)[O-]",
        "std_free_energy": -10.310111999511719,
        "relative_population": 0.9992495952245766
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NC(=O)C[C@@H]([S-])C(=O)[O-]",
        "std_free_energy": -3.6949446201324463,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]