[
  {
    "molid": "mol21040",
    "smiles": "NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12",
        "std_free_energy": -2.900961399078369,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12",
        "std_free_energy": -9.650036811828613,
        "relative_population": 0.9903198097567834
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]