[
  {
    "molid": "mol252",
    "smiles": "NCCNS(=O)(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNS(=O)(=O)c1ccccc1",
        "std_free_energy": -4.768130779266357,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCNS(=O)(=O)c1ccccc1",
        "std_free_energy": -8.88486385345459,
        "relative_population": 0.996011228945062
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]