[
  {
    "molid": "mol29438",
    "smiles": "CC(=O)N[C@@H](CCS)C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)N[C@@H](CCS)C(=O)[O-]",
        "std_free_energy": -10.331787109375,
        "relative_population": 0.9999328727548439
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)N[C@@H](CC[S-])C(=O)[O-]",
        "std_free_energy": -2.115549325942993,
        "relative_population": 0.9601947453897562
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.66,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]