[
  {
    "molid": "mol29335",
    "smiles": "C[N+](C)(C)[C@@H](CS)C(=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[N+](C)(C)[C@@H](CS)C(=O)[O-]",
        "std_free_energy": -10.3497896194458,
        "relative_population": 0.999899927262877
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[N+](C)(C)[C@@H](C[S-])C(=O)[O-]",
        "std_free_energy": -5.562584400177002,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]