[
  {
    "molid": "mol28241",
    "smiles": "CC[C@@](C)(S)[C@H](NC(C)=O)C(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@](C)(S)[C@H](NC(C)=O)C(=O)[O-]",
        "std_free_energy": -10.601183891296387,
        "relative_population": 0.999731292609592
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC[C@@](C)([S-])[C@H](NC(C)=O)C(=O)[O-]",
        "std_free_energy": -2.8413026332855225,
        "relative_population": 0.9521491195198453
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]