[
  {
    "molid": "mol9513",
    "smiles": "NCCSSCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NCCSSC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -9.749143600463867,
        "relative_population": 0.3211262715478478
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N[C@@H](CSSCC[NH3+])C(=O)[O-]",
        "std_free_energy": -10.497699737548828,
        "relative_population": 0.6788434573615791
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CCSSC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.723691940307617,
        "relative_population": 0.9997650655661143
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCSSC[C@H](N)C(=O)[O-]",
        "std_free_energy": -5.686522483825684,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]