[
  {
    "molid": "mol8511",
    "smiles": "NCCSC[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H](CSCC[NH3+])C(=O)[O-]",
        "std_free_energy": -11.075989723205566,
        "relative_population": 0.8400737882671073
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NCCSC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -9.417125701904297,
        "relative_population": 0.15991232716827505
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCSC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.90977668762207,
        "relative_population": 0.9997767254123004
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCSC[C@H](N)C(=O)[O-]",
        "std_free_energy": -4.829520225524902,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]