[
  {
    "molid": "mol458",
    "smiles": "CC[C@@](C)(S)[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@@](C)(S)[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.449137687683105,
        "relative_population": 0.999931902500945
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC[C@@](C)(S)[C@H](N)C(=O)[O-]",
        "std_free_energy": -7.841885089874268,
        "relative_population": 0.8987980180551041
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC[C@@](C)([S-])[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -5.656671524047852,
        "relative_population": 0.10107317600228775
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]