[
  {
    "molid": "mol8482",
    "smiles": "NCCSCCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CCSCCC(=O)[O-]",
        "std_free_energy": -10.774635314941406,
        "relative_population": 0.9999225783176237
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCSCCC(=O)[O-]",
        "std_free_energy": -4.367542266845703,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]