[
  {
    "molid": "mol29430",
    "smiles": "CC(=O)NC(CS)C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N[C@@H](CS)C(N)=O",
        "std_free_energy": -6.628477096557617,
        "relative_population": 0.9999982497318031
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)N[C@@H](C[S-])C(N)=O",
        "std_free_energy": -1.8188180923461914,
        "relative_population": 0.9987486806245902
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]