[
  {
    "molid": "mol8977",
    "smiles": "NCCS(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CC[S@](=O)[O-]",
        "std_free_energy": -11.645066261291504,
        "relative_population": 0.9999873717216169
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC[S@](=O)O",
        "std_free_energy": -2.1496310234069824,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC[S@](=O)[O-]",
        "std_free_energy": -7.624101638793945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.16000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]