[
  {
    "molid": "mol29482",
    "smiles": "CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -4.227888107299805,
        "relative_population": 0.4246664885500059
      },
      {
        "id": "-3_8",
        "charge": -3,
        "smiles": "CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -3.84378719329834,
        "relative_population": 0.28922450314673004
      },
      {
        "id": "-3_11",
        "charge": -3,
        "smiles": "CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)[O-])C(=O)O",
        "std_free_energy": -2.923495292663574,
        "relative_population": 0.11522783166544623
      },
      {
        "id": "-3_15",
        "charge": -3,
        "smiles": "CC(=O)[N-][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O",
        "std_free_energy": -2.3070430755615234,
        "relative_population": 0.062206475142642374
      },
      {
        "id": "-2_9",
        "charge": -2,
        "smiles": "CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -11.286006927490234,
        "relative_population": 0.9982102194309252
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.99,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]