[
  {
    "molid": "mol29483",
    "smiles": "NCC(=O)NC(CSSCC(NC(=O)CN)C(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.620182037353516,
        "relative_population": 0.9968533712392393
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O",
        "std_free_energy": -5.689409255981445,
        "relative_population": 0.9987166662463197
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -11.181249618530273,
        "relative_population": 0.9834447531867335
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]